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

C14H26N4O5S — CID 175773537

IUPAC(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-8(2)4-10(14(22)23)18-13(21)11(17-12(20)5-15)6-24-7-16-9(3)19/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1
InChIKeyQXBBMONLPJFENO-QWRGUYRKSA-N
MW362.45 g/mol
LogP-1.13
Rot. Bonds11

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

(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 175773537) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID175773537
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-8(2)4-10(14(22)23)18-13(21)11(17-12(20)5-15)6-24-7-16-9(3)19/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1
InChIKeyQXBBMONLPJFENO-QWRGUYRKSA-N
XLogP-1.13
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid (CID 175773537) is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid is CC(=O)NCSC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QXBBMONLPJFENO-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-8(2)4-10(14(22)23)18-13(21)11(17-12(20)5-15)6-24-7-16-9(3)19/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 362.45 g/mol, XLogP of -1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175773537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).