(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid

C11H11NO5 — CID 125484351

IUPAC(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=Cc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C11H11NO5/c13-5-7-1-3-8(4-2-7)10(15)12-9(6-14)11(16)17/h1-5,9,14H,6H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyBXHOYVAILDZBJC-VIFPVBQESA-N
MW237.21 g/mol
LogP-0.33
Rot. Bonds5

About (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 125484351) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID125484351
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=Cc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C11H11NO5/c13-5-7-1-3-8(4-2-7)10(15)12-9(6-14)11(16)17/h1-5,9,14H,6H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyBXHOYVAILDZBJC-VIFPVBQESA-N
XLogP-0.33
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(diethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 43241212
(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
CID 90302912
(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
CID 61152053
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
2-[[4-(ethylsulfamoyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 43352730
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
2-benzamido-4-oxobutanoic acid
CID 19361902
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid (CID 125484351) is (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid is O=Cc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is BXHOYVAILDZBJC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO5/c13-5-7-1-3-8(4-2-7)10(15)12-9(6-14)11(16)17/h1-5,9,14H,6H2,(H,12,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 237.21 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 125484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).