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

C17H16Cl2N2O3 — CID 8608684

IUPAC(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2N2O3/c18-13-5-1-11(2-6-13)10-24-16(22)9-15(21-17(20)23)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2,(H3,20,21,23)/t15-/m0/s1
InChIKeyVALCBUBRQAOTQQ-HNNXBMFYSA-N
MW367.23 g/mol
LogP3.84
Rot. Bonds6

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

(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608684) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608684
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2N2O3/c18-13-5-1-11(2-6-13)10-24-16(22)9-15(21-17(20)23)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2,(H3,20,21,23)/t15-/m0/s1
InChIKeyVALCBUBRQAOTQQ-HNNXBMFYSA-N
XLogP3.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608684) is (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is VALCBUBRQAOTQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c18-13-5-1-11(2-6-13)10-24-16(22)9-15(21-17(20)23)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2,(H3,20,21,23)/t15-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 367.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).