(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid

C16H28N2O4 — CID 54183497

IUPAC(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(C=CC(CO)NC(=O)[C@@H](N)CC(=O)O)C1CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)12(10-4-5-10)7-6-11(9-19)18-15(22)13(17)8-14(20)21/h6-7,10-13,19H,4-5,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11?,12?,13-/m0/s1
InChIKeyPDMXUBDGGCOMFN-BPCQOVAHSA-N
MW312.41 g/mol
LogP0.89
Rot. Bonds8

About (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid (PubChem CID 54183497) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid
PubChem CID54183497
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(C=CC(CO)NC(=O)[C@@H](N)CC(=O)O)C1CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)12(10-4-5-10)7-6-11(9-19)18-15(22)13(17)8-14(20)21/h6-7,10-13,19H,4-5,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11?,12?,13-/m0/s1
InChIKeyPDMXUBDGGCOMFN-BPCQOVAHSA-N
XLogP0.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
CID 22791850
methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate
CID 70461436
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 18605568
(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
CID 54415040

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid (CID 54183497) is (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid is CC(C)(C)C(C=CC(CO)NC(=O)[C@@H](N)CC(=O)O)C1CC1.
What is the InChIKey of (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is PDMXUBDGGCOMFN-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)12(10-4-5-10)7-6-11(9-19)18-15(22)13(17)8-14(20)21/h6-7,10-13,19H,4-5,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).