methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate

C14H18ClNO3 — CID 16625987

IUPACmethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyPCTCAWFPEZSDKL-ZDUSSCGKSA-N
MW283.75 g/mol
LogP2.20
Rot. Bonds5

About methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate (PubChem CID 16625987) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
PubChem CID16625987
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namemethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyPCTCAWFPEZSDKL-ZDUSSCGKSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
methyl (2R,3R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229352
2-(4-chlorophenyl)-N-[(2R)-3,3-dimethylbutan-2-yl]acetamide
CID 42561774
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
N-[(2S)-1-aminopropan-2-yl]-2-(4-chlorophenyl)acetamide;hydrochloride
CID 120509175
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate (CID 16625987) is methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is PCTCAWFPEZSDKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 283.75 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 16625987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).