(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid

C14H20N2O4 — CID 938942

IUPAC(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-9(2)12(13(17)18)16-14(19)15-10-6-5-7-11(8-10)20-3/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t9-,12+/m1/s1
InChIKeyMYYQPSOBPGLTMO-SKDRFNHKSA-N
MW280.32 g/mol
LogP2.32
Rot. Bonds6

About (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid

(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 938942) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID938942
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-9(2)12(13(17)18)16-14(19)15-10-6-5-7-11(8-10)20-3/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t9-,12+/m1/s1
InChIKeyMYYQPSOBPGLTMO-SKDRFNHKSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 108869124
1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea
CID 77038240

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid (CID 938942) is (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is MYYQPSOBPGLTMO-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-9(2)12(13(17)18)16-14(19)15-10-6-5-7-11(8-10)20-3/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 938942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).