(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid

C17H23N3O6 — CID 23728980

IUPAC(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(CC(=O)O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H23N3O6/c1-20(10-15(23)24)17(26)13(7-8-14(21)22)19-16(25)12(18)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,18H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyBLMKGQLYTXDVNU-STQMWFEESA-N
MW365.39 g/mol
LogP-0.55
Rot. Bonds10

About (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid (PubChem CID 23728980) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid
PubChem CID23728980
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(CC(=O)O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H23N3O6/c1-20(10-15(23)24)17(26)13(7-8-14(21)22)19-16(25)12(18)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,18H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyBLMKGQLYTXDVNU-STQMWFEESA-N
XLogP-0.55
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10234544
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 86298435
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 10098676
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid (CID 23728980) is (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid is CN(CC(=O)O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid?
The InChIKey is BLMKGQLYTXDVNU-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N3O6/c1-20(10-15(23)24)17(26)13(7-8-14(21)22)19-16(25)12(18)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,18H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid has a molecular weight of 365.39 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 23728980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).