(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

C19H17ClN2O4 — CID 10809326

IUPAC(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@H](O)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C19H17ClN2O4/c20-13-6-7-14-12(9-13)10-16(21-14)18(24)22-15(17(23)19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,15,17,21,23H,8H2,(H,22,24)(H,25,26)/t15-,17+/m1/s1
InChIKeyFFEPTJHAPRPKOB-WBVHZDCISA-N
MW372.81 g/mol
LogP2.61
Rot. Bonds6

About (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 10809326) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID10809326
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@H](O)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C19H17ClN2O4/c20-13-6-7-14-12(9-13)10-16(21-14)18(24)22-15(17(23)19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,15,17,21,23H,8H2,(H,22,24)(H,25,26)/t15-,17+/m1/s1
InChIKeyFFEPTJHAPRPKOB-WBVHZDCISA-N
XLogP2.61
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
5-chloro-N-[(3R)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 56993696
5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 91381965
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
CID 161433311
5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 10300097
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 158609195
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (CID 10809326) is (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is O=C(N[C@H](Cc1ccccc1)[C@H](O)C(=O)O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is FFEPTJHAPRPKOB-WBVHZDCISA-N. The full InChI is InChI=1S/C19H17ClN2O4/c20-13-6-7-14-12(9-13)10-16(21-14)18(24)22-15(17(23)19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,15,17,21,23H,8H2,(H,22,24)(H,25,26)/t15-,17+/m1/s1.
What are the key properties of (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 372.81 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 10809326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).