(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

C17H23N3O7 — CID 145457166

IUPAC(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O7/c1-9(21)14(17(26)27)20-16(25)12(8-13(22)23)19-15(24)11(18)7-10-5-3-2-4-6-10/h2-6,9,11-12,14,21H,7-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27)/t9-,11+,12+,14+/m1/s1
InChIKeySWZKMTDPQXLQRD-XVSYOHENSA-N
MW381.39 g/mol
LogP-1.53
Rot. Bonds10

About (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 145457166) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID145457166
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O7/c1-9(21)14(17(26)27)20-16(25)12(8-13(22)23)19-15(24)11(18)7-10-5-3-2-4-6-10/h2-6,9,11-12,14,21H,7-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27)/t9-,11+,12+,14+/m1/s1
InChIKeySWZKMTDPQXLQRD-XVSYOHENSA-N
XLogP-1.53
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657341
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18299614
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263923
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19951538
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252765
(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 145457199
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19955228
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263528
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 145457166) is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is SWZKMTDPQXLQRD-XVSYOHENSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-9(21)14(17(26)27)20-16(25)12(8-13(22)23)19-15(24)11(18)7-10-5-3-2-4-6-10/h2-6,9,11-12,14,21H,7-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27)/t9-,11+,12+,14+/m1/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 381.39 g/mol, XLogP of -1.53, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145457166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).