benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate

C26H25N3O4 — CID 141467656

IUPACbenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
SMILESCC(=O)c1nc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc2c1[nH]c1ccccc12
InChIInChI=1S/C26H25N3O4/c1-15(2)22(26(32)33-14-17-9-5-4-6-10-17)29-25(31)21-13-19-18-11-7-8-12-20(18)27-24(19)23(28-21)16(3)30/h4-13,15,22,27H,14H2,1-3H3,(H,29,31)/t22-/m0/s1
InChIKeyUTGUZYDYTQYFQR-QFIPXVFZSA-N
MW443.50 g/mol
LogP4.42
Rot. Bonds7

About benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate

benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 141467656) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
PubChem CID141467656
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namebenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
SMILESCC(=O)c1nc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc2c1[nH]c1ccccc12
InChIInChI=1S/C26H25N3O4/c1-15(2)22(26(32)33-14-17-9-5-4-6-10-17)29-25(31)21-13-19-18-11-7-8-12-20(18)27-24(19)23(28-21)16(3)30/h4-13,15,22,27H,14H2,1-3H3,(H,29,31)/t22-/m0/s1
InChIKeyUTGUZYDYTQYFQR-QFIPXVFZSA-N
XLogP4.42
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266926
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
CID 57403192
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798249
(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid
CID 50906517
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate (CID 141467656) is benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate is CC(=O)c1nc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc2c1[nH]c1ccccc12.
What is the InChIKey of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is UTGUZYDYTQYFQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-15(2)22(26(32)33-14-17-9-5-4-6-10-17)29-25(31)21-13-19-18-11-7-8-12-20(18)27-24(19)23(28-21)16(3)30/h4-13,15,22,27H,14H2,1-3H3,(H,29,31)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate?
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 443.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 141467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).