2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid

C10H17NO3S — CID 116504418

IUPAC2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(C(=O)O)N(C=O)C1CC1
InChIInChI=1S/C10H17NO3S/c1-2-15-6-5-9(10(13)14)11(7-12)8-3-4-8/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyFRVWNVGADBJYQO-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.20
Rot. Bonds8

About 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid

2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 116504418) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID116504418
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(C(=O)O)N(C=O)C1CC1
InChIInChI=1S/C10H17NO3S/c1-2-15-6-5-9(10(13)14)11(7-12)8-3-4-8/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyFRVWNVGADBJYQO-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(formyl)amino]-4-methylpentanoic acid
CID 63687624
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
2-[cyclopropyl(formyl)amino]-2-(2-ethylphenyl)acetic acid
CID 55233210
N-cyclopropyl-N-(1-hydroxyethyl)formamide
CID 174552512
2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
CID 116504388
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid (CID 116504418) is 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid is CCSCCC(C(=O)O)N(C=O)C1CC1.
What is the InChIKey of 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is FRVWNVGADBJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-2-15-6-5-9(10(13)14)11(7-12)8-3-4-8/h7-9H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid?
2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(formyl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 116504418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).