4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid

C9H17NO3S — CID 87491523

IUPAC4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
SMILESCCC(=O)N(S)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-8(11)10(14)7(9(12)13)5-6(2)3/h6-7,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyJMUNNDFTMUKXDH-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.57
Rot. Bonds5

About 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid

4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid (PubChem CID 87491523) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
PubChem CID87491523
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
SMILESCCC(=O)N(S)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-8(11)10(14)7(9(12)13)5-6(2)3/h6-7,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyJMUNNDFTMUKXDH-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124
2-[cyclopropyl(formyl)amino]-4-methylpentanoic acid
CID 63687624
(2S)-4-methyl-2-[2-methylpropanoyl(2-methylpropyl)amino]pentanoic acid
CID 54292469
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid
CID 174693091
(2R)-2-[bis(methylsulfamoyl)amino]-4-methylpentanoic acid
CID 141451916
2-[2-methoxyethyl(methyl)amino]-4-methylpentanoic acid
CID 18426364
N-[2-hydroxy-2-[methyl-(5-methyl-2-oxohexan-3-yl)amino]ethyl]-N-methylpropanamide
CID 123183038
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid (CID 87491523) is 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid is CCC(=O)N(S)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid?
The InChIKey is JMUNNDFTMUKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-8(11)10(14)7(9(12)13)5-6(2)3/h6-7,14H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid?
4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid is sourced from PubChem (CID 87491523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).