(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid

C26H32N2O4 — CID 90148200

IUPAC(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
SMILESCCN(C[C@H](C)C(=O)O)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12
InChIInChI=1S/C26H32N2O4/c1-3-27(16-18(2)25(29)30)24-20-12-7-8-14-22(20)28(23-15-9-13-21(23)24)26(31)32-17-19-10-5-4-6-11-19/h4-8,10-12,14,18,21,23-24H,3,9,13,15-17H2,1-2H3,(H,29,30)/t18-,21?,23?,24?/m0/s1
InChIKeyQRAHDPZUNBUQLA-ARCBQACOSA-N
MW436.55 g/mol
LogP5.10
Rot. Bonds7

About (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid

(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid (PubChem CID 90148200) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
PubChem CID90148200
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
SMILESCCN(C[C@H](C)C(=O)O)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12
InChIInChI=1S/C26H32N2O4/c1-3-27(16-18(2)25(29)30)24-20-12-7-8-14-22(20)28(23-15-9-13-21(23)24)26(31)32-17-19-10-5-4-6-11-19/h4-8,10-12,14,18,21,23-24H,3,9,13,15-17H2,1-2H3,(H,29,30)/t18-,21?,23?,24?/m0/s1
InChIKeyQRAHDPZUNBUQLA-ARCBQACOSA-N
XLogP5.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 78031206
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
CID 71142156
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
CID 71142288
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid (CID 90148200) is (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid is CCN(C[C@H](C)C(=O)O)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12.
What is the InChIKey of (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid?
The InChIKey is QRAHDPZUNBUQLA-ARCBQACOSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-27(16-18(2)25(29)30)24-20-12-7-8-14-22(20)28(23-15-9-13-21(23)24)26(31)32-17-19-10-5-4-6-11-19/h4-8,10-12,14,18,21,23-24H,3,9,13,15-17H2,1-2H3,(H,29,30)/t18-,21?,23?,24?/m0/s1.
What are the key properties of (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid?
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 90148200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).