(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C36H46N6O12 — CID 158924550

IUPAC(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C15H15N3O3.C9H11NO2.C7H11NO5.C5H9NO2/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(7(12)13)8-5(9)2-3-6(10)11;7-5(8)4-2-1-3-6-4/h1-9,14H,10,16H2,(H,17,19);1-5,8H,6,10H2,(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8)/t14-;8-;2*4-/m0000/s1
InChIKeyJIGNWEDKEUCVMU-UJCLDOAHSA-N
MW754.79 g/mol
LogP2.01
Rot. Bonds14

About (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 158924550) has the molecular formula C36H46N6O12 and a molecular weight of 754.79 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID158924550
Molecular FormulaC36H46N6O12
Molecular Weight754.79 g/mol
Exact Mass754.32
IUPAC Name(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C15H15N3O3.C9H11NO2.C7H11NO5.C5H9NO2/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(7(12)13)8-5(9)2-3-6(10)11;7-5(8)4-2-1-3-6-4/h1-9,14H,10,16H2,(H,17,19);1-5,8H,6,10H2,(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8)/t14-;8-;2*4-/m0000/s1
InChIKeyJIGNWEDKEUCVMU-UJCLDOAHSA-N
XLogP2.01
TPSA314.61 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 52.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
2-aminoacetic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 160916856
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
4-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 97043086
4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-2,5-diaminopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 159928961
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134826813
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 158924550) is (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is JIGNWEDKEUCVMU-UJCLDOAHSA-N. The full InChI is InChI=1S/C15H15N3O3.C9H11NO2.C7H11NO5.C5H9NO2/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(7(12)13)8-5(9)2-3-6(10)11;7-5(8)4-2-1-3-6-4/h1-9,14H,10,16H2,(H,17,19);1-5,8H,6,10H2,(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8)/t14-;8-;2*4-/m0000/s1.
What are the key properties of (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 754.79 g/mol, XLogP of 2.01, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158924550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).