(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid

C13H25N3O4 — CID 61452367

IUPAC(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
SMILESCCCNC(=O)CN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-7-14-9(17)8-16(5)12(20)15-10(11(18)19)13(2,3)4/h10H,6-8H2,1-5H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyAMVALTNTTRXIFW-SNVBAGLBSA-N
MW287.36 g/mol
LogP0.65
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid (PubChem CID 61452367) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
PubChem CID61452367
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
SMILESCCCNC(=O)CN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-7-14-9(17)8-16(5)12(20)15-10(11(18)19)13(2,3)4/h10H,6-8H2,1-5H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyAMVALTNTTRXIFW-SNVBAGLBSA-N
XLogP0.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic 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

(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
CID 61452543
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 61144518
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 93054882
3-methoxy-4-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 103158829
2-hydroxy-N,2-dimethyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 103429649
(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid (CID 61452367) is (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid is CCCNC(=O)CN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid?
The InChIKey is AMVALTNTTRXIFW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-7-14-9(17)8-16(5)12(20)15-10(11(18)19)13(2,3)4/h10H,6-8H2,1-5H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61452367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).