methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate

C15H22N2O3 — CID 71850682

IUPACmethyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NCC(=O)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(14(19)20-4)16-10-12(18)17-11-8-6-5-7-9-11/h5-9,13,16H,10H2,1-4H3,(H,17,18)/t13-/m1/s1
InChIKeySYIGWBHMCXNCOG-CYBMUJFWSA-N
MW278.35 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate

methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate (PubChem CID 71850682) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate
PubChem CID71850682
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NCC(=O)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(14(19)20-4)16-10-12(18)17-11-8-6-5-7-9-11/h5-9,13,16H,10H2,1-4H3,(H,17,18)/t13-/m1/s1
InChIKeySYIGWBHMCXNCOG-CYBMUJFWSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-dimethylbutan-2-ylamino)-N-phenylacetamide
CID 115626999
2-[(2-anilino-2-oxoethyl)amino]-3-methylbutanamide
CID 103914138
N-phenyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898362
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81368463
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
2-[(2-anilinoacetyl)amino]-3,3-dimethylbutanamide;hydrochloride
CID 119778151
2-(2-methoxyanilino)-N-phenylacetamide
CID 7636827
2-[[(2S)-5-methylhexan-2-yl]amino]-N-phenylacetamide
CID 95357768
N-phenyl-2-(2,2,3-trimethylbutylamino)acetamide
CID 114099870
(3R)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-phenylbutanamide
CID 97018627
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
ethyl 3-anilino-3-oxopropanoate
CID 3016808

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate (CID 71850682) is methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NCC(=O)Nc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate?
The InChIKey is SYIGWBHMCXNCOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)13(14(19)20-4)16-10-12(18)17-11-8-6-5-7-9-11/h5-9,13,16H,10H2,1-4H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 71850682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).