(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid

C12H23N3O4S — CID 175773448

IUPAC(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-7(2)4-10(12(18)19)15-11(17)9(13)5-20-6-14-8(3)16/h7,9-10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyTUKHLBVWQOIGRF-UWVGGRQHSA-N
MW305.40 g/mol
LogP-0.24
Rot. Bonds9

About (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid (PubChem CID 175773448) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid
PubChem CID175773448
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-7(2)4-10(12(18)19)15-11(17)9(13)5-20-6-14-8(3)16/h7,9-10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyTUKHLBVWQOIGRF-UWVGGRQHSA-N
XLogP-0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid (CID 175773448) is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid is CC(=O)NCSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is TUKHLBVWQOIGRF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-7(2)4-10(12(18)19)15-11(17)9(13)5-20-6-14-8(3)16/h7,9-10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 305.40 g/mol, XLogP of -0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175773448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).