benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C20H23N3O6 — CID 44725010

IUPACbenzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O6/c21-18(26)16(10-13-6-8-15(25)9-7-13)22-19(27)17(11-24)23-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,24-25H,10-12H2,(H2,21,26)(H,22,27)(H,23,28)/t16?,17-/m0/s1
InChIKeyIDVLTNHLGZDZIP-DJNXLDHESA-N
MW401.42 g/mol
LogP0.19
Rot. Bonds9

About benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 44725010) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID44725010
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namebenzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O6/c21-18(26)16(10-13-6-8-15(25)9-7-13)22-19(27)17(11-24)23-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,24-25H,10-12H2,(H2,21,26)(H,22,27)(H,23,28)/t16?,17-/m0/s1
InChIKeyIDVLTNHLGZDZIP-DJNXLDHESA-N
XLogP0.19
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
CID 15513883
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 44725010) is benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is IDVLTNHLGZDZIP-DJNXLDHESA-N. The full InChI is InChI=1S/C20H23N3O6/c21-18(26)16(10-13-6-8-15(25)9-7-13)22-19(27)17(11-24)23-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,24-25H,10-12H2,(H2,21,26)(H,22,27)(H,23,28)/t16?,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 0.19, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44725010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).