(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid

C9H16N2O5S — CID 175795765

IUPAC(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(C=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(8(13)14)10-11(5-12)7(9(15)16)3-4-17-2/h5-7,10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyPIHNZQKGZBNTOR-BQBZGAKWSA-N
MW264.30 g/mol
LogP-0.37
Rot. Bonds9

About (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid (PubChem CID 175795765) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
PubChem CID175795765
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(C=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(8(13)14)10-11(5-12)7(9(15)16)3-4-17-2/h5-7,10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyPIHNZQKGZBNTOR-BQBZGAKWSA-N
XLogP-0.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
CID 103089381
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
CID 174703723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid (CID 175795765) is (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(C=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PIHNZQKGZBNTOR-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(8(13)14)10-11(5-12)7(9(15)16)3-4-17-2/h5-7,10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175795765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).