(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid

C11H18N2O6S — CID 71459508

IUPAC(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)[C@H](CCC(=O)O)NC(=O)C(CS)CC(=O)O
InChIInChI=1S/C11H18N2O6S/c1-12-11(19)7(2-3-8(14)15)13-10(18)6(5-20)4-9(16)17/h6-7,20H,2-5H2,1H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeySLHBJWAKFWGTGR-MLWJPKLSSA-N
MW306.34 g/mol
LogP-0.90
Rot. Bonds9

About (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid

(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid (PubChem CID 71459508) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
PubChem CID71459508
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)[C@H](CCC(=O)O)NC(=O)C(CS)CC(=O)O
InChIInChI=1S/C11H18N2O6S/c1-12-11(19)7(2-3-8(14)15)13-10(18)6(5-20)4-9(16)17/h6-7,20H,2-5H2,1H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeySLHBJWAKFWGTGR-MLWJPKLSSA-N
XLogP-0.90
TPSA132.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18256544
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18486817
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22653720
5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654277
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18220986
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18247787

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid (CID 71459508) is (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid is CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CS)CC(=O)O.
What is the InChIKey of (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is SLHBJWAKFWGTGR-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-12-11(19)7(2-3-8(14)15)13-10(18)6(5-20)4-9(16)17/h6-7,20H,2-5H2,1H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 306.34 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 71459508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).