3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid

C14H27NO3S — CID 66138255

IUPAC3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)CC(=O)O
InChIInChI=1S/C14H27NO3S/c1-10(2)6-5-7-11(3)15-13(16)9-19-12(4)8-14(17)18/h10-12H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyVCOYQOKYBQKEKG-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.91
Rot. Bonds10

About 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid

3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138255) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138255
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)CC(=O)O
InChIInChI=1S/C14H27NO3S/c1-10(2)6-5-7-11(3)15-13(16)9-19-12(4)8-14(17)18/h10-12H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyVCOYQOKYBQKEKG-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-(2-aminopropylsulfanyl)-N-(6-methylheptan-2-yl)acetamide
CID 66217982
2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442695
2-amino-N-(6-methylheptan-2-yl)acetamide
CID 60718868
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442510
N-(6-methylheptan-2-yl)butanamide
CID 60644759
4-amino-3-methyl-N-(6-methylheptan-2-yl)butanamide
CID 81087048
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
3-(ethylamino)-N-(6-methylheptan-2-yl)butanamide
CID 62837477
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 66138255) is 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid is CC(C)CCCC(C)NC(=O)CSC(C)CC(=O)O.
What is the InChIKey of 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is VCOYQOKYBQKEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10(2)6-5-7-11(3)15-13(16)9-19-12(4)8-14(17)18/h10-12H,5-9H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 289.44 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).