3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid

C20H22N4O4 — CID 4839071

IUPAC3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
SMILESCC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H22N4O4/c1-10(2)17(20(27)28)24-18(25)11(3)22-19(26)15-8-13-12-6-4-5-7-14(12)23-16(13)9-21-15/h4-11,17,23H,1-3H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyBKQURDGKCYYNSU-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.06
Rot. Bonds6

About 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid

3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid (PubChem CID 4839071) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
PubChem CID4839071
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
SMILESCC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H22N4O4/c1-10(2)17(20(27)28)24-18(25)11(3)22-19(26)15-8-13-12-6-4-5-7-14(12)23-16(13)9-21-15/h4-11,17,23H,1-3H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyBKQURDGKCYYNSU-UHFFFAOYSA-N
XLogP2.06
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 8015997
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4868674
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964731
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
N-[1-oxo-1-[(2-oxochromen-6-yl)amino]propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839577
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid (CID 4839071) is 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid is CC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid?
The InChIKey is BKQURDGKCYYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-10(2)17(20(27)28)24-18(25)11(3)22-19(26)15-8-13-12-6-4-5-7-14(12)23-16(13)9-21-15/h4-11,17,23H,1-3H3,(H,22,26)(H,24,25)(H,27,28).
What are the key properties of 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid?
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 4839071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).