(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C15H22N2O3 — CID 28508827

IUPAC(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccc(C)c1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-5-11-8-6-7-10(4)13(11)17-15(20)16-12(9(2)3)14(18)19/h6-9,12H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyDZBZINXRFRFVAX-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds5

About (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 28508827) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID28508827
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccc(C)c1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-5-11-8-6-7-10(4)13(11)17-15(20)16-12(9(2)3)14(18)19/h6-9,12H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyDZBZINXRFRFVAX-LBPRGKRZSA-N
XLogP2.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
methyl 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-2-phenylacetate
CID 3800080
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 79011736
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244
4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7610593
1-(2-ethyl-6-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910219
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82814205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 28508827) is (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid is CCc1cccc(C)c1NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DZBZINXRFRFVAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-11-8-6-7-10(4)13(11)17-15(20)16-12(9(2)3)14(18)19/h6-9,12H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 28508827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).