(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid

C12H16N2O5 — CID 62001547

IUPAC(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCOc1ccc(N(C)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5/c1-14(8-3-5-9(19-2)6-4-8)12(18)13-10(7-15)11(16)17/h3-6,10,15H,7H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyHVDNTPOTBOCAFE-JTQLQIEISA-N
MW268.27 g/mol
LogP0.29
Rot. Bonds5

About (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 62001547) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
PubChem CID62001547
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCOc1ccc(N(C)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5/c1-14(8-3-5-9(19-2)6-4-8)12(18)13-10(7-15)11(16)17/h3-6,10,15H,7H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyHVDNTPOTBOCAFE-JTQLQIEISA-N
XLogP0.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
(2R)-3-hydroxy-2-[[(3-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 80757234
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
CID 107736952
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid (CID 62001547) is (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid is COc1ccc(N(C)C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is HVDNTPOTBOCAFE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5/c1-14(8-3-5-9(19-2)6-4-8)12(18)13-10(7-15)11(16)17/h3-6,10,15H,7H2,1-2H3,(H,13,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 62001547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).