(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H19ClN2O3 — CID 8608661

IUPAC(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1ccccc1COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-4-2-3-5-14(12)11-24-17(22)10-16(21-18(20)23)13-6-8-15(19)9-7-13/h2-9,16H,10-11H2,1H3,(H3,20,21,23)/t16-/m0/s1
InChIKeyCSHIQLNEKCQSFM-INIZCTEOSA-N
MW346.81 g/mol
LogP3.49
Rot. Bonds6

About (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608661) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608661
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1ccccc1COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-4-2-3-5-14(12)11-24-17(22)10-16(21-18(20)23)13-6-8-15(19)9-7-13/h2-9,16H,10-11H2,1H3,(H3,20,21,23)/t16-/m0/s1
InChIKeyCSHIQLNEKCQSFM-INIZCTEOSA-N
XLogP3.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609312
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
CID 37270139
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807640
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608661) is (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1ccccc1COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is CSHIQLNEKCQSFM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-4-2-3-5-14(12)11-24-17(22)10-16(21-18(20)23)13-6-8-15(19)9-7-13/h2-9,16H,10-11H2,1H3,(H3,20,21,23)/t16-/m0/s1.
What are the key properties of (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 346.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).