(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid

C12H15NO5 — CID 61152053

IUPAC(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
SMILESCOCc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-18-7-8-2-4-9(5-3-8)11(15)13-10(6-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyYUHYEPVEQYRYLL-JTQLQIEISA-N
MW253.25 g/mol
LogP0.01
Rot. Bonds6

About (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid (PubChem CID 61152053) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
PubChem CID61152053
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
SMILESCOCc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-18-7-8-2-4-9(5-3-8)11(15)13-10(6-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyYUHYEPVEQYRYLL-JTQLQIEISA-N
XLogP0.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
N-(1-hydroxy-4-methylpentan-2-yl)-4-(methoxymethyl)benzamide
CID 61245639
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
4-hydroxy-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]butanoic acid
CID 61244206
(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
2-[[4-(ethylsulfamoyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 43352730
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(methoxymethyl)benzamide
CID 8751184
(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid
CID 125484351
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
2-[[4-(diethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 43241212
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81077743

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid (CID 61152053) is (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid is COCc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid?
The InChIKey is YUHYEPVEQYRYLL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-7-8-2-4-9(5-3-8)11(15)13-10(6-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.01, 6 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-(methoxymethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 61152053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).