methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride

C29H31Cl2N3O5 — CID 67759859

IUPACmethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.Cl
InChIInChI=1S/C19H17ClN2O3.C10H13NO2.ClH/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-8,10-11,17,21H,9H2,1H3,(H,22,23);2-6,9H,7,11H2,1H3;1H/t17-;9-;/m00./s1
InChIKeyFIEBKOQWFHDCTO-YSDBMNEYSA-N
MW572.49 g/mol
LogP4.49
Rot. Bonds8

About methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride

methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride (PubChem CID 67759859) has the molecular formula C29H31Cl2N3O5 and a molecular weight of 572.49 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
PubChem CID67759859
Molecular FormulaC29H31Cl2N3O5
Molecular Weight572.49 g/mol
Exact Mass571.16
IUPAC Namemethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.Cl
InChIInChI=1S/C19H17ClN2O3.C10H13NO2.ClH/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-8,10-11,17,21H,9H2,1H3,(H,22,23);2-6,9H,7,11H2,1H3;1H/t17-;9-;/m00./s1
InChIKeyFIEBKOQWFHDCTO-YSDBMNEYSA-N
XLogP4.49
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
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
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
CID 20604417
5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 20679219
methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
CID 10914020
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride (CID 67759859) is methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is FIEBKOQWFHDCTO-YSDBMNEYSA-N. The full InChI is InChI=1S/C19H17ClN2O3.C10H13NO2.ClH/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-8,10-11,17,21H,9H2,1H3,(H,22,23);2-6,9H,7,11H2,1H3;1H/t17-;9-;/m00./s1.
What are the key properties of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 572.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 67759859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).