(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate

C18H20N2O3 — CID 8895454

IUPAC(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1cccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1
InChIInChI=1S/C18H20N2O3/c1-13-6-5-9-15(10-13)12-23-17(21)16(20-18(19)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H3,19,20,22)/t16-/m0/s1
InChIKeyIZRJICTYOAJYES-INIZCTEOSA-N
MW312.37 g/mol
LogP2.32
Rot. Bonds6

About (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate

(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8895454) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8895454
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1cccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1
InChIInChI=1S/C18H20N2O3/c1-13-6-5-9-15(10-13)12-23-17(21)16(20-18(19)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H3,19,20,22)/t16-/m0/s1
InChIKeyIZRJICTYOAJYES-INIZCTEOSA-N
XLogP2.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575347
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8895454) is (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate is Cc1cccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1.
What is the InChIKey of (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is IZRJICTYOAJYES-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-6-5-9-15(10-13)12-23-17(21)16(20-18(19)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H3,19,20,22)/t16-/m0/s1.
What are the key properties of (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 312.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8895454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).