methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate

C17H18N2O4 — CID 5389782

IUPACmethyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(16(20)22-2)18-17(21)19-13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeySKLQEDHKPXCTNN-LBPRGKRZSA-N
MW314.34 g/mol
LogP3.16
Rot. Bonds5

About methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate

methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate (PubChem CID 5389782) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
PubChem CID5389782
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(16(20)22-2)18-17(21)19-13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeySKLQEDHKPXCTNN-LBPRGKRZSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70407448
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
1-amino-3-(4-phenoxyphenyl)urea;hydrochloride
CID 19701837
(2S)-2-[(4-methoxyphenyl)carbamoylamino]propanoate
CID 7647483
2-[(4-phenoxyphenyl)carbamoylamino]acetamide
CID 54573281
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209
(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
methyl 2-[(3,5-dimethoxyphenyl)carbamoylamino]propanoate
CID 5151052
methyl (2R)-2-[(4-butylphenyl)carbamoylamino]propanoate
CID 7660335
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
(2R)-N-carbamoyl-2-(4-phenoxyanilino)propanamide
CID 25409314

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate (CID 5389782) is methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate?
The InChIKey is SKLQEDHKPXCTNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(16(20)22-2)18-17(21)19-13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate has a molecular weight of 314.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 5389782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).