(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

C14H25N3O6 — CID 145456125

IUPAC(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-4-7(2)11(15)13(21)17-9(5-6-10(18)19)12(20)16-8(3)14(22)23/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8-,9-,11-/m0/s1
InChIKeyWZDCVAWMBUNDDY-KBIXCLLPSA-N
MW331.37 g/mol
LogP-0.70
Rot. Bonds10

About (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 145456125) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
PubChem CID145456125
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-4-7(2)11(15)13(21)17-9(5-6-10(18)19)12(20)16-8(3)14(22)23/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8-,9-,11-/m0/s1
InChIKeyWZDCVAWMBUNDDY-KBIXCLLPSA-N
XLogP-0.70
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22702159
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293671
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18502620
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18502685
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18293720
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18295113
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 145456125) is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?
The InChIKey is WZDCVAWMBUNDDY-KBIXCLLPSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-4-7(2)11(15)13(21)17-9(5-6-10(18)19)12(20)16-8(3)14(22)23/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8-,9-,11-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 331.37 g/mol, XLogP of -0.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145456125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).