(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C12H21N3O8 — CID 145455517

IUPAC(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N3O8/c1-5(17)9(11(21)14-7(4-16)12(22)23)15-10(20)6(13)2-3-8(18)19/h5-7,9,16-17H,2-4,13H2,1H3,(H,14,21)(H,15,20)(H,18,19)(H,22,23)/t5-,6+,7+,9+/m1/s1
InChIKeyMXJYXYDREQWUMS-XKBZYTNZSA-N
MW335.31 g/mol
LogP-3.39
Rot. Bonds10

About (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145455517) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID145455517
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N3O8/c1-5(17)9(11(21)14-7(4-16)12(22)23)15-10(20)6(13)2-3-8(18)19/h5-7,9,16-17H,2-4,13H2,1H3,(H,14,21)(H,15,20)(H,18,19)(H,22,23)/t5-,6+,7+,9+/m1/s1
InChIKeyMXJYXYDREQWUMS-XKBZYTNZSA-N
XLogP-3.39
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-3.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698900
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18483089
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700247
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266220
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18743575
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 22696922
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
CID 22698978
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699071
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18264372
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18479087
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11671933

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 145455517) is (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MXJYXYDREQWUMS-XKBZYTNZSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-5(17)9(11(21)14-7(4-16)12(22)23)15-10(20)6(13)2-3-8(18)19/h5-7,9,16-17H,2-4,13H2,1H3,(H,14,21)(H,15,20)(H,18,19)(H,22,23)/t5-,6+,7+,9+/m1/s1.
What are the key properties of (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 335.31 g/mol, XLogP of -3.39, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).