(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

C18H32N2O6 — CID 18605500

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](COC1(C)C(C)CCCCC1C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O6/c1-11-7-5-6-8-12(2)18(11,3)26-10-14(17(24)25-4)20-16(23)13(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-,14-,18?/m0/s1
InChIKeyISENYJDVBLTOPR-PGXNFDAXSA-N
MW372.46 g/mol
LogP1.07
Rot. Bonds8

About (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18605500) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18605500
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](COC1(C)C(C)CCCCC1C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O6/c1-11-7-5-6-8-12(2)18(11,3)26-10-14(17(24)25-4)20-16(23)13(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-,14-,18?/m0/s1
InChIKeyISENYJDVBLTOPR-PGXNFDAXSA-N
XLogP1.07
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2S)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
(3S)-3-amino-4-[[(2R)-3-(1,2-dimethylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606347
3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 70446066
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18606310
(3S)-3-amino-4-[[(2R)-1-(2,5-dimethylcyclopentyl)oxy-3-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22839498
(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606319
3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid
CID 54285390
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606316
(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605552
CID 88626910
CID 88626910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (CID 18605500) is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](COC1(C)C(C)CCCCC1C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ISENYJDVBLTOPR-PGXNFDAXSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-11-7-5-6-8-12(2)18(11,3)26-10-14(17(24)25-4)20-16(23)13(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-,14-,18?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 372.46 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18605500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).