(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid

C9H16N2O4S — CID 6571932

IUPAC(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@@H](NC=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7+/m0/s1
InChIKeyGBWVAAKKEIOROG-NKWVEPMBSA-N
MW248.30 g/mol
LogP-0.56
Rot. Bonds8

About (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 6571932) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID6571932
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@@H](NC=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7+/m0/s1
InChIKeyGBWVAAKKEIOROG-NKWVEPMBSA-N
XLogP-0.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 157048749
(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
CID 54486402
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 6571932) is (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCC[C@@H](NC=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is GBWVAAKKEIOROG-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 6571932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).