(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate

C18H17N3O3 — CID 8887027

IUPAC(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O3/c1-13(20-18(23)21-16-5-3-2-4-6-16)17(22)24-12-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H2,20,21,23)/t13-/m0/s1
InChIKeySNSKXPTYLGABFZ-ZDUSSCGKSA-N
MW323.35 g/mol
LogP2.81
Rot. Bonds5

About (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate

(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887027) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887027
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O3/c1-13(20-18(23)21-16-5-3-2-4-6-16)17(22)24-12-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H2,20,21,23)/t13-/m0/s1
InChIKeySNSKXPTYLGABFZ-ZDUSSCGKSA-N
XLogP2.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887523
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887456
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887027) is (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is SNSKXPTYLGABFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13(20-18(23)21-16-5-3-2-4-6-16)17(22)24-12-15-9-7-14(11-19)8-10-15/h2-10,13H,12H2,1H3,(H2,20,21,23)/t13-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate?
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).