(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid

C26H29N3O5 — CID 139446983

IUPAC(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc2)N1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)22(24(31)32)29-23(30)15-11-9-14(10-12-15)20-21-17(13-19(28-20)25(33)34-4)16-7-5-6-8-18(16)27-21/h5-12,19-20,22,27-28H,13H2,1-4H3,(H,29,30)(H,31,32)/t19-,20+,22-/m1/s1
InChIKeyFESCVHGXTDVIRG-RZUBCFFCSA-N
MW463.53 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 139446983) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID139446983
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc2)N1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)22(24(31)32)29-23(30)15-11-9-14(10-12-15)20-21-17(13-19(28-20)25(33)34-4)16-7-5-6-8-18(16)27-21/h5-12,19-20,22,27-28H,13H2,1-4H3,(H,29,30)(H,31,32)/t19-,20+,22-/m1/s1
InChIKeyFESCVHGXTDVIRG-RZUBCFFCSA-N
XLogP3.17
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69345021
methyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4262380
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid (CID 139446983) is (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc2)N1.
What is the InChIKey of (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is FESCVHGXTDVIRG-RZUBCFFCSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-26(2,3)22(24(31)32)29-23(30)15-11-9-14(10-12-15)20-21-17(13-19(28-20)25(33)34-4)16-7-5-6-8-18(16)27-21/h5-12,19-20,22,27-28H,13H2,1-4H3,(H,29,30)(H,31,32)/t19-,20+,22-/m1/s1.
What are the key properties of (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(1S,3R)-3-methoxycarbonyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 139446983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).