(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate

C15H21N2O4- — CID 2000260

IUPAC(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-6-5-7-12(8-11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,13+/m1/s1
InChIKeyGZSFKBJTYHNBAP-MFKMUULPSA-M
MW293.34 g/mol
LogP0.66
Rot. Bonds7

About (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate

(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate (PubChem CID 2000260) has the molecular formula C15H21N2O4- and a molecular weight of 293.34 g/mol. Its IUPAC name is (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
PubChem CID2000260
Molecular FormulaC15H21N2O4-
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-6-5-7-12(8-11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,13+/m1/s1
InChIKeyGZSFKBJTYHNBAP-MFKMUULPSA-M
XLogP0.66
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
CID 7529441
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517850
1-[1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 42924542
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836
1-[1-(4-chlorophenyl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]urea
CID 46493902
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate?
The IUPAC name of (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate (CID 2000260) is (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate.
What is the SMILES notation for (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate?
The canonical SMILES for (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)[O-].
What is the InChIKey of (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate?
The InChIKey is GZSFKBJTYHNBAP-MFKMUULPSA-M. The full InChI is InChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-6-5-7-12(8-11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate?
(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate has a molecular weight of 293.34 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 2000260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).