(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

C15H12N3O3- — CID 8015997

IUPAC(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-8(15(20)21)17-14(19)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-8,18H,1H3,(H,17,19)(H,20,21)/p-1/t8-/m0/s1
InChIKeyDQUWNDZDGZGFEB-QMMMGPOBSA-M
MW282.28 g/mol
LogP0.58
Rot. Bonds3

About (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (PubChem CID 8015997) has the molecular formula C15H12N3O3- and a molecular weight of 282.28 g/mol. Its IUPAC name is (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.

Molecular Properties

Compound Name(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
PubChem CID8015997
Molecular FormulaC15H12N3O3-
Molecular Weight282.28 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-8(15(20)21)17-14(19)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-8,18H,1H3,(H,17,19)(H,20,21)/p-1/t8-/m0/s1
InChIKeyDQUWNDZDGZGFEB-QMMMGPOBSA-M
XLogP0.58
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
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
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964731
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
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-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4868674
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
N-(3-aminopropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3009464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The IUPAC name of (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (CID 8015997) is (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.
What is the SMILES notation for (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The canonical SMILES for (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is C[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The InChIKey is DQUWNDZDGZGFEB-QMMMGPOBSA-M. The full InChI is InChI=1S/C15H13N3O3/c1-8(15(20)21)17-14(19)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-8,18H,1H3,(H,17,19)(H,20,21)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate has a molecular weight of 282.28 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is sourced from PubChem (CID 8015997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).