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

C20H19ClN2O4 — CID 10524239

IUPACmethyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H19ClN2O4/c1-27-20(26)18(24)16(9-12-5-3-2-4-6-12)23-19(25)17-11-13-10-14(21)7-8-15(13)22-17/h2-8,10-11,16,18,22,24H,9H2,1H3,(H,23,25)/t16-,18+/m0/s1
InChIKeyYQHAEJPHUHNFSO-FUHWJXTLSA-N
MW386.84 g/mol
LogP2.70
Rot. Bonds6

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

methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 10524239) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
PubChem CID10524239
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Namemethyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H19ClN2O4/c1-27-20(26)18(24)16(9-12-5-3-2-4-6-12)23-19(25)17-11-13-10-14(21)7-8-15(13)22-17/h2-8,10-11,16,18,22,24H,9H2,1H3,(H,23,25)/t16-,18+/m0/s1
InChIKeyYQHAEJPHUHNFSO-FUHWJXTLSA-N
XLogP2.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 91381965
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
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
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
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
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086
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-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
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
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753621

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate (CID 10524239) is methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate is COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is YQHAEJPHUHNFSO-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-27-20(26)18(24)16(9-12-5-3-2-4-6-12)23-19(25)17-11-13-10-14(21)7-8-15(13)22-17/h2-8,10-11,16,18,22,24H,9H2,1H3,(H,23,25)/t16-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 386.84 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 10524239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).