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

C13H18N2O5 — CID 107839522

IUPAC(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
SMILESCOc1ccccc1N(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-15(9-5-3-4-6-11(9)20-2)13(19)14-8-7-10(16)12(17)18/h3-6,10,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyNQMAAJDOPAJBAB-JTQLQIEISA-N
MW282.30 g/mol
LogP0.68
Rot. Bonds6

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

(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid (PubChem CID 107839522) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
PubChem CID107839522
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
SMILESCOc1ccccc1N(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-15(9-5-3-4-6-11(9)20-2)13(19)14-8-7-10(16)12(17)18/h3-6,10,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyNQMAAJDOPAJBAB-JTQLQIEISA-N
XLogP0.68
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107831912
2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006239
(2S)-2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006576
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
2-ethyl-2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 79815181
2-[2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]-2-oxoethoxy]acetic acid
CID 62002291
2-[1-(2-methoxy-N-methylanilino)-1-oxopropan-2-yl]oxypropanoic acid
CID 154843476
4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839800
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
4-(2-methoxy-N-methylanilino)-2-(methylamino)butanoic acid
CID 63053456
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
N-(2-methoxyphenyl)-N-methyl-3-oxopentanamide
CID 59676019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid (CID 107839522) is (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid is COc1ccccc1N(C)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid?
The InChIKey is NQMAAJDOPAJBAB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5/c1-15(9-5-3-4-6-11(9)20-2)13(19)14-8-7-10(16)12(17)18/h3-6,10,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 107839522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).