(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid

C15H24N2O5 — CID 54144563

IUPAC(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(OC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1
InChIInChI=1S/C15H24N2O5/c1-8(2)12(9-3-4-9)22-14(21)15(5-6-15)17-13(20)10(16)7-11(18)19/h8-10,12H,3-7,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,12?/m0/s1
InChIKeyODKYPDURQJHARC-NUHJPDEHSA-N
MW312.37 g/mol
LogP0.41
Rot. Bonds8

About (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 54144563) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
PubChem CID54144563
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(OC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1
InChIInChI=1S/C15H24N2O5/c1-8(2)12(9-3-4-9)22-14(21)15(5-6-15)17-13(20)10(16)7-11(18)19/h8-10,12H,3-7,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,12?/m0/s1
InChIKeyODKYPDURQJHARC-NUHJPDEHSA-N
XLogP0.41
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348682
(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 18605568
(3S)-3-amino-4-[[1-(dicyclopropylmethoxymethyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 18605572
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606316
(4S)-4-amino-5-[[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropyl]amino]-5-oxopentanoic acid
CID 175951104
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
CID 88681060
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid (CID 54144563) is (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid is CC(C)C(OC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1.
What is the InChIKey of (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is ODKYPDURQJHARC-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-8(2)12(9-3-4-9)22-14(21)15(5-6-15)17-13(20)10(16)7-11(18)19/h8-10,12H,3-7,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,12?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 312.37 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54144563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).