(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C18H25N3O6 — CID 139030463

IUPAC(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C13H16N2O4.C5H9NO2/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9;7-5(8)4-2-1-3-6-4/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t10-,11-;4-/m00/s1
InChIKeyMUVYEBBSJWMIPP-IQWOFYMXSA-N
MW379.41 g/mol
LogP-0.46
Rot. Bonds8

About (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 139030463) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID139030463
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C13H16N2O4.C5H9NO2/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9;7-5(8)4-2-1-3-6-4/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t10-,11-;4-/m00/s1
InChIKeyMUVYEBBSJWMIPP-IQWOFYMXSA-N
XLogP-0.46
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 123323060
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 90124086
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 139030463) is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid is N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is MUVYEBBSJWMIPP-IQWOFYMXSA-N. The full InChI is InChI=1S/C13H16N2O4.C5H9NO2/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9;7-5(8)4-2-1-3-6-4/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t10-,11-;4-/m00/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of -0.46, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139030463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).