(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

C15H22N2O3 — CID 61189588

IUPAC(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)9-16-14(20)17-12(13(18)19)15(2,3)4/h5-8,12H,9H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyWDZGKIKUDTXDJR-GFCCVEGCSA-N
MW278.35 g/mol
LogP2.29
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 61189588) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
PubChem CID61189588
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)9-16-14(20)17-12(13(18)19)15(2,3)4/h5-8,12H,9H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyWDZGKIKUDTXDJR-GFCCVEGCSA-N
XLogP2.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
2-cyclopropyl-2-[(4-methylphenyl)methylcarbamoylamino]acetic acid
CID 62710013
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 72991474
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (CID 61189588) is (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is Cc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is WDZGKIKUDTXDJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)9-16-14(20)17-12(13(18)19)15(2,3)4/h5-8,12H,9H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61189588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).