(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate

C12H15N2O4- — CID 7529441

IUPAC(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOc1cccc(CNC(=O)N[C@@H](C)C(=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-/m0/s1
InChIKeyMELCXBFLNWYNSP-QMMMGPOBSA-M
MW251.26 g/mol
LogP-0.37
Rot. Bonds5

About (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate (PubChem CID 7529441) has the molecular formula C12H15N2O4- and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
PubChem CID7529441
Molecular FormulaC12H15N2O4-
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOc1cccc(CNC(=O)N[C@@H](C)C(=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-/m0/s1
InChIKeyMELCXBFLNWYNSP-QMMMGPOBSA-M
XLogP-0.37
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
CID 2000260
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
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
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
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
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55929778
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate (CID 7529441) is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate is COc1cccc(CNC(=O)N[C@@H](C)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate?
The InChIKey is MELCXBFLNWYNSP-QMMMGPOBSA-M. The full InChI is InChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate?
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate has a molecular weight of 251.26 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 7529441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).