3-[[carboxy(hydroxy)methyl]amino]propanoic acid

C5H9NO5 — CID 87071682

IUPAC3-[[carboxy(hydroxy)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(O)C(=O)O
InChIInChI=1S/C5H9NO5/c7-3(8)1-2-6-4(9)5(10)11/h4,6,9H,1-2H2,(H,7,8)(H,10,11)
InChIKeyLEZZJBNLEXINAH-UHFFFAOYSA-N
MW163.13 g/mol
LogP-1.55
Rot. Bonds5

About 3-[[carboxy(hydroxy)methyl]amino]propanoic acid

3-[[carboxy(hydroxy)methyl]amino]propanoic acid (PubChem CID 87071682) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-[[carboxy(hydroxy)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy(hydroxy)methyl]amino]propanoic acid
PubChem CID87071682
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name3-[[carboxy(hydroxy)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(O)C(=O)O
InChIInChI=1S/C5H9NO5/c7-3(8)1-2-6-4(9)5(10)11/h4,6,9H,1-2H2,(H,7,8)(H,10,11)
InChIKeyLEZZJBNLEXINAH-UHFFFAOYSA-N
XLogP-1.55
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-(propylamino)acetic acid
CID 150951827
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
6-amino-4-(2-carboxyethylamino)hexanoic acid
CID 54153376
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
3-(fluoroamino)propanoic acid
CID 22665129
4,7,10-trihydroxytridecanedioic acid
CID 174508120
3-[(1-hydroxy-4-methylpentan-3-yl)amino]propanoic acid
CID 106349414
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
3-(2-carboxyethylamino)-2-methylpropanoic acid
CID 154090510
3-(1-phenylethylamino)propanoic acid
CID 2826777
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
CID 84746174

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy(hydroxy)methyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxy(hydroxy)methyl]amino]propanoic acid (CID 87071682) is 3-[[carboxy(hydroxy)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxy(hydroxy)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxy(hydroxy)methyl]amino]propanoic acid is O=C(O)CCNC(O)C(=O)O.
What is the InChIKey of 3-[[carboxy(hydroxy)methyl]amino]propanoic acid?
The InChIKey is LEZZJBNLEXINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5/c7-3(8)1-2-6-4(9)5(10)11/h4,6,9H,1-2H2,(H,7,8)(H,10,11).
What are the key properties of 3-[[carboxy(hydroxy)methyl]amino]propanoic acid?
3-[[carboxy(hydroxy)methyl]amino]propanoic acid has a molecular weight of 163.13 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy(hydroxy)methyl]amino]propanoic acid is sourced from PubChem (CID 87071682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).