(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C15H22N2O4 — CID 79009414

IUPAC(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc(CN(C)C(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)16-15(20)17(3)9-11-6-5-7-12(8-11)21-4/h5-8,10,13H,9H2,1-4H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyNXBGIOKEPHIZBP-CYBMUJFWSA-N
MW294.35 g/mol
LogP1.95
Rot. Bonds6

About (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79009414) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID79009414
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc(CN(C)C(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)16-15(20)17(3)9-11-6-5-7-12(8-11)21-4/h5-8,10,13H,9H2,1-4H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyNXBGIOKEPHIZBP-CYBMUJFWSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[(1R)-1-(2-propoxyphenyl)ethyl]urea
CID 125444288
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 55698533
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 79009414) is (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is COc1cccc(CN(C)C(=O)N[C@@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is NXBGIOKEPHIZBP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)16-15(20)17(3)9-11-6-5-7-12(8-11)21-4/h5-8,10,13H,9H2,1-4H3,(H,16,20)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79009414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).