2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid

C15H30N2O3S — CID 107474717

IUPAC2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCCSCCC(C)NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-6-21-8-7-11(2)17-14(20)16-10-12(13(18)19)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyZGZAQKRFRJXFAR-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.95
Rot. Bonds9

About 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid

2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474717) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
PubChem CID107474717
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCCSCCC(C)NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-6-21-8-7-11(2)17-14(20)16-10-12(13(18)19)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyZGZAQKRFRJXFAR-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474413
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
4,4-dimethyl-2-[(2-methylbutan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 107473764
4,4-dimethyl-2-[(3-methylpentan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 106330622
1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619080
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103268682
2-[(4-methylpentan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 65223798
1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111483088
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid (CID 107474717) is 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid is CCSCCC(C)NC(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ZGZAQKRFRJXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-6-21-8-7-11(2)17-14(20)16-10-12(13(18)19)9-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 318.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).