(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid

C13H25N3O4 — CID 61478990

IUPAC(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
SMILESCCCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-7-14-10(17)8(2)15-12(20)16-9(11(18)19)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1
InChIKeyVFZZSBXDFHJDLE-YGPZHTELSA-N
MW287.36 g/mol
LogP0.70
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid (PubChem CID 61478990) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
PubChem CID61478990
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
SMILESCCCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-7-14-10(17)8(2)15-12(20)16-9(11(18)19)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1
InChIKeyVFZZSBXDFHJDLE-YGPZHTELSA-N
XLogP0.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
2-(propan-2-ylcarbamoylamino)-N-propylpropanamide
CID 115579917
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103112692
(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 114202691
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid (CID 61478990) is (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid is CCCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is VFZZSBXDFHJDLE-YGPZHTELSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-7-14-10(17)8(2)15-12(20)16-9(11(18)19)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 61478990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).