(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid

C13H17NO5 — CID 104964995

IUPAC(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
SMILESCOCc1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-4-9(6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyGZOSHPOGCIXFQW-KCJUWKMLSA-N
MW267.28 g/mol
LogP0.40
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid (PubChem CID 104964995) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
PubChem CID104964995
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
SMILESCOCc1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-4-9(6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyGZOSHPOGCIXFQW-KCJUWKMLSA-N
XLogP0.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
N-(1-amino-1-oxopropan-2-yl)-3-(methoxymethyl)benzamide
CID 134045690
(2S)-4-methoxy-2-[[3-(methoxymethyl)benzoyl]amino]-4-oxobutanoic acid
CID 63306864
2-cyclopropyl-2-[[3-(methoxymethyl)benzoyl]amino]acetic acid
CID 62697280
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methoxymethyl)benzamide
CID 9470580
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
N-[(2R)-1-hydroxybutan-2-yl]-3-(methoxymethyl)benzamide
CID 93033627

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid (CID 104964995) is (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid is COCc1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid?
The InChIKey is GZOSHPOGCIXFQW-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)11(13(17)18)14-12(16)10-5-3-4-9(6-10)7-19-2/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 104964995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).