benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate

C18H21N3O3 — CID 57387297

IUPACbenzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCN(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-21(15-10-6-3-7-11-15)12-16(17(19)22)20-18(23)24-13-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyATCSLCCHSDEMKE-INIZCTEOSA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds7

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

benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 57387297) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID57387297
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namebenzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCN(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-21(15-10-6-3-7-11-15)12-16(17(19)22)20-18(23)24-13-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyATCSLCCHSDEMKE-INIZCTEOSA-N
XLogP1.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate (CID 57387297) is benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate is CN(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is ATCSLCCHSDEMKE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21(15-10-6-3-7-11-15)12-16(17(19)22)20-18(23)24-13-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H2,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 327.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57387297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).