benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate

C34H31N3O5 — CID 54257862

IUPACbenzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)OCc1ccccc1)c1ccc(CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H31N3O5/c35-30(20-27-21-36-31-14-8-7-13-29(27)31)33(39)37(34(40)42-23-26-11-5-2-6-12-26)28-17-15-24(16-18-28)19-32(38)41-22-25-9-3-1-4-10-25/h1-18,21,30,36H,19-20,22-23,35H2/t30-/m0/s1
InChIKeyRBIRWOMKRJMERF-PMERELPUSA-N
MW561.64 g/mol
LogP5.69
Rot. Bonds10

About benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate

benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate (PubChem CID 54257862) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
PubChem CID54257862
Molecular FormulaC34H31N3O5
Molecular Weight561.64 g/mol
Exact Mass561.23
IUPAC Namebenzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)OCc1ccccc1)c1ccc(CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H31N3O5/c35-30(20-27-21-36-31-14-8-7-13-29(27)31)33(39)37(34(40)42-23-26-11-5-2-6-12-26)28-17-15-24(16-18-28)19-32(38)41-22-25-9-3-1-4-10-25/h1-18,21,30,36H,19-20,22-23,35H2/t30-/m0/s1
InChIKeyRBIRWOMKRJMERF-PMERELPUSA-N
XLogP5.69
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate with MolForge

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Related Compounds

benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
CID 174669600
benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
CID 155115353
(4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 54339456
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
CID 67938029
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate (CID 54257862) is benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)OCc1ccccc1)c1ccc(CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate?
The InChIKey is RBIRWOMKRJMERF-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N3O5/c35-30(20-27-21-36-31-14-8-7-13-29(27)31)33(39)37(34(40)42-23-26-11-5-2-6-12-26)28-17-15-24(16-18-28)19-32(38)41-22-25-9-3-1-4-10-25/h1-18,21,30,36H,19-20,22-23,35H2/t30-/m0/s1.
What are the key properties of benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate?
benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate has a molecular weight of 561.64 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate is sourced from PubChem (CID 54257862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).