methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate

C15H16ClN3O4 — CID 95299978

IUPACmethyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Nc1cc(C)no1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4/c1-9-7-13(23-19-9)18-15(21)17-12(8-14(20)22-2)10-3-5-11(16)6-4-10/h3-7,12H,8H2,1-2H3,(H2,17,18,21)/t12-/m0/s1
InChIKeyHSMWXNPRFDBBRB-LBPRGKRZSA-N
MW337.76 g/mol
LogP3.06
Rot. Bonds5

About methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate

methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate (PubChem CID 95299978) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate
PubChem CID95299978
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Namemethyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Nc1cc(C)no1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4/c1-9-7-13(23-19-9)18-15(21)17-12(8-14(20)22-2)10-3-5-11(16)6-4-10/h3-7,12H,8H2,1-2H3,(H2,17,18,21)/t12-/m0/s1
InChIKeyHSMWXNPRFDBBRB-LBPRGKRZSA-N
XLogP3.06
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]propanoate
CID 97185103
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 3718522
(2R)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720301
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
2-(2,5-dichlorophenoxy)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 17445480
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
N-[(2R)-2-(4-chlorophenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 100717123
N-[2-(4-chlorophenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 119040347
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate?
The IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate (CID 95299978) is methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate is COC(=O)C[C@H](NC(=O)Nc1cc(C)no1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate?
The InChIKey is HSMWXNPRFDBBRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-9-7-13(23-19-9)18-15(21)17-12(8-14(20)22-2)10-3-5-11(16)6-4-10/h3-7,12H,8H2,1-2H3,(H2,17,18,21)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate?
methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate has a molecular weight of 337.76 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate is sourced from PubChem (CID 95299978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).