ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate

C14H17N3O4 — CID 97307855

IUPACethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O4/c1-3-21-12(18)14(2,20)9-16-13(19)17-11-6-4-10(8-15)5-7-11/h4-7,20H,3,9H2,1-2H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyYBVBZSPUDNTMQR-AWEZNQCLSA-N
MW291.31 g/mol
LogP0.99
Rot. Bonds5

About ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate

ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate (PubChem CID 97307855) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
PubChem CID97307855
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O4/c1-3-21-12(18)14(2,20)9-16-13(19)17-11-6-4-10(8-15)5-7-11/h4-7,20H,3,9H2,1-2H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyYBVBZSPUDNTMQR-AWEZNQCLSA-N
XLogP0.99
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
1-[(1-aminocyclohexyl)methyl]-3-(4-cyanophenyl)urea
CID 61300035
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299927
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate (CID 97307855) is ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate is CCOC(=O)[C@@](C)(O)CNC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate?
The InChIKey is YBVBZSPUDNTMQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-12(18)14(2,20)9-16-13(19)17-11-6-4-10(8-15)5-7-11/h4-7,20H,3,9H2,1-2H3,(H2,16,17,19)/t14-/m0/s1.
What are the key properties of ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate?
ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate has a molecular weight of 291.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 97307855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).