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

C17H17ClN2O3 — CID 8608690

IUPACbenzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-14-8-6-13(7-9-14)15(20-17(19)22)10-16(21)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,19,20,22)/t15-/m0/s1
InChIKeyPCHSXNJJIBXXSG-HNNXBMFYSA-N
MW332.79 g/mol
LogP3.18
Rot. Bonds6

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

benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608690) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608690
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namebenzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-14-8-6-13(7-9-14)15(20-17(19)22)10-16(21)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,19,20,22)/t15-/m0/s1
InChIKeyPCHSXNJJIBXXSG-HNNXBMFYSA-N
XLogP3.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807605
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608690) is benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is PCHSXNJJIBXXSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-14-8-6-13(7-9-14)15(20-17(19)22)10-16(21)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,19,20,22)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 332.79 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).