(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid

C14H20N2O4 — CID 947246

IUPAC(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCOc1cccc(CNC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-5-4-6-11(7-10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyGXTNDXAWMZHFNE-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 947246) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID947246
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCOc1cccc(CNC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-5-4-6-11(7-10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyGXTNDXAWMZHFNE-LBPRGKRZSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
CID 2000260
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
CID 7529441
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
1-[1-(4-chlorophenyl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]urea
CID 46493902
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616846
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517850
5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 947246) is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid is COc1cccc(CNC(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is GXTNDXAWMZHFNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-5-4-6-11(7-10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 947246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).