benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C23H29N3O5 — CID 7410875

IUPACbenzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-18-11-9-16(10-12-18)13-19(21(24)28)26-20(27)14-25-22(29)30-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyVLPVQQNOTNODNR-IBGZPJMESA-N
MW427.50 g/mol
LogP2.30
Rot. Bonds9

About benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 7410875) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID7410875
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namebenzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-18-11-9-16(10-12-18)13-19(21(24)28)26-20(27)14-25-22(29)30-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyVLPVQQNOTNODNR-IBGZPJMESA-N
XLogP2.30
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid
CID 130431528
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 7410875) is benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(N)=O)cc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is VLPVQQNOTNODNR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-18-11-9-16(10-12-18)13-19(21(24)28)26-20(27)14-25-22(29)30-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)/t19-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 7410875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).