(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H31N3O4 — CID 138472538

IUPAC(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)O)CC1(C)C
InChIInChI=1S/C21H31N3O4/c1-12-5-7-14-17(24(12)20(26)27)10-9-16(18(14)22)23-13-6-8-15(19(25)28-4)21(2,3)11-13/h9-10,12-13,15,23H,5-8,11,22H2,1-4H3,(H,26,27)/t12-,13-,15+/m0/s1
InChIKeyQOMUHMQGTBQCHF-KCQAQPDRSA-N
MW389.50 g/mol
LogP3.87
Rot. Bonds3

About (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 138472538) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID138472538
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)O)CC1(C)C
InChIInChI=1S/C21H31N3O4/c1-12-5-7-14-17(24(12)20(26)27)10-9-16(18(14)22)23-13-6-8-15(19(25)28-4)21(2,3)11-13/h9-10,12-13,15,23H,5-8,11,22H2,1-4H3,(H,26,27)/t12-,13-,15+/m0/s1
InChIKeyQOMUHMQGTBQCHF-KCQAQPDRSA-N
XLogP3.87
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472629
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138472749
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716
methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 158473214
cis-ethyl (1S,4S)-4-hydrazinyl-2,2-dimethylcyclohexane-1-carboxylate;hydrochloride
CID 118383556
(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075956
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 138472538) is (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)[C@H]1CC[C@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)O)CC1(C)C.
What is the InChIKey of (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is QOMUHMQGTBQCHF-KCQAQPDRSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-12-5-7-14-17(24(12)20(26)27)10-9-16(18(14)22)23-13-6-8-15(19(25)28-4)21(2,3)11-13/h9-10,12-13,15,23H,5-8,11,22H2,1-4H3,(H,26,27)/t12-,13-,15+/m0/s1.
What are the key properties of (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 138472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).