(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid

C12H16N2O4 — CID 62002877

IUPAC(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCOc1ccc(N(C)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14(2)9-4-6-10(18-3)7-5-9/h4-8H,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyUKRSTYDCVHWAOJ-QMMMGPOBSA-N
MW252.27 g/mol
LogP1.31
Rot. Bonds4

About (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid

(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 62002877) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
PubChem CID62002877
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCOc1ccc(N(C)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14(2)9-4-6-10(18-3)7-5-9/h4-8H,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyUKRSTYDCVHWAOJ-QMMMGPOBSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 61187226
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(4-methoxyphenoxy)acetate
CID 55750862
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
CID 116508181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid (CID 62002877) is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid is COc1ccc(N(C)C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is UKRSTYDCVHWAOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14(2)9-4-6-10(18-3)7-5-9/h4-8H,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 62002877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).