methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate

C13H14N2O4 — CID 152504979

IUPACmethyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H14N2O4/c1-19-13(18)11(7-16)15-12(17)9-3-2-4-10-8(9)5-6-14-10/h2-6,11,14,16H,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyYEGMOXRGQHQQTD-NSHDSACASA-N
MW262.27 g/mol
LogP0.43
Rot. Bonds4

About methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate

methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate (PubChem CID 152504979) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
PubChem CID152504979
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H14N2O4/c1-19-13(18)11(7-16)15-12(17)9-3-2-4-10-8(9)5-6-14-10/h2-6,11,14,16H,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyYEGMOXRGQHQQTD-NSHDSACASA-N
XLogP0.43
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxybutan-2-yl)-1H-indole-4-carboxamide
CID 81043314
(2S)-2-(1H-indole-4-carbonylamino)propanoic acid
CID 93286189
methyl 2-hydroxy-3-(1H-indole-4-carbonylamino)propanoate
CID 103957814
1H-indole-4-carbohydrazide
CID 43316644
N-(4-amino-4-oxobutan-2-yl)-1H-indole-4-carboxamide
CID 115674677
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482
tert-butyl (2R)-2-(1H-indole-4-carbonylamino)propanoate
CID 80998151
N-(1-phenylpropan-2-yl)-1H-indole-4-carboxamide
CID 63010445
N-(2-aminobutyl)-1H-indole-4-carboxamide
CID 63733452
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
methyl 3-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]propanoate
CID 43623509

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate (CID 152504979) is methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate is COC(=O)[C@H](CO)NC(=O)c1cccc2[nH]ccc12.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate?
The InChIKey is YEGMOXRGQHQQTD-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-13(18)11(7-16)15-12(17)9-3-2-4-10-8(9)5-6-14-10/h2-6,11,14,16H,7H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate?
methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate has a molecular weight of 262.27 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate is sourced from PubChem (CID 152504979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).