(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

C18H31N3O6 — CID 139643619

IUPAC(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC1CCCC(C)(C)C1OC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C18H31N3O6/c1-10-7-6-8-18(2,3)14(10)27-17(26)13(16(25)21(4)5)20-15(24)11(19)9-12(22)23/h10-11,13-14H,6-9,19H2,1-5H3,(H,20,24)(H,22,23)/t10?,11-,13?,14?/m0/s1
InChIKeyFIKHIJQGMZEWPV-OIOVUNLQSA-N
MW385.46 g/mol
LogP0.12
Rot. Bonds7

About (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 139643619) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID139643619
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC1CCCC(C)(C)C1OC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C18H31N3O6/c1-10-7-6-8-18(2,3)14(10)27-17(26)13(16(25)21(4)5)20-15(24)11(19)9-12(22)23/h10-11,13-14H,6-9,19H2,1-5H3,(H,20,24)(H,22,23)/t10?,11-,13?,14?/m0/s1
InChIKeyFIKHIJQGMZEWPV-OIOVUNLQSA-N
XLogP0.12
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (CID 139643619) is (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is CC1CCCC(C)(C)C1OC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C)C.
What is the InChIKey of (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FIKHIJQGMZEWPV-OIOVUNLQSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-10-7-6-8-18(2,3)14(10)27-17(26)13(16(25)21(4)5)20-15(24)11(19)9-12(22)23/h10-11,13-14H,6-9,19H2,1-5H3,(H,20,24)(H,22,23)/t10?,11-,13?,14?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 385.46 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).