(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid

C16H28N2O4 — CID 18605568

IUPAC(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1
InChIInChI=1S/C16H28N2O4/c1-15(2,3)13(10-4-5-10)22-9-16(6-7-16)18-14(21)11(17)8-12(19)20/h10-11,13H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11-,13?/m0/s1
InChIKeyVEVFZMGZKOGRCI-AMGKYWFPSA-N
MW312.41 g/mol
LogP1.28
Rot. Bonds8

About (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 18605568) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
PubChem CID18605568
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1
InChIInChI=1S/C16H28N2O4/c1-15(2,3)13(10-4-5-10)22-9-16(6-7-16)18-14(21)11(17)8-12(19)20/h10-11,13H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11-,13?/m0/s1
InChIKeyVEVFZMGZKOGRCI-AMGKYWFPSA-N
XLogP1.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[1-(dicyclopropylmethoxymethyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 18605572
(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
CID 54361366
(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
CID 54144563
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid
CID 54183497
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481
(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol
CID 18603718
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid (CID 18605568) is (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid is CC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C1CC1.
What is the InChIKey of (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is VEVFZMGZKOGRCI-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-15(2,3)13(10-4-5-10)22-9-16(6-7-16)18-14(21)11(17)8-12(19)20/h10-11,13H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11-,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18605568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).