(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C16H21N3O4 — CID 10403659

IUPAC(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O4/c17-10-14(20)19-8-4-7-13(19)15(21)18-12(16(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,22,23)/t12-,13-/m0/s1
InChIKeyIXHQLZIWBCQBLQ-STQMWFEESA-N
MW319.36 g/mol
LogP-0.25
Rot. Bonds6

About (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10403659) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10403659
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O4/c17-10-14(20)19-8-4-7-13(19)15(21)18-12(16(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,22,23)/t12-,13-/m0/s1
InChIKeyIXHQLZIWBCQBLQ-STQMWFEESA-N
XLogP-0.25
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18490610
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18490571
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490500
(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 15941810
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490601
2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 67436480
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 10403659) is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is IXHQLZIWBCQBLQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N3O4/c17-10-14(20)19-8-4-7-13(19)15(21)18-12(16(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 319.36 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).