2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid

C9H18N2O5 — CID 175287778

IUPAC2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid
SMILESCCC(C(C)NCC(=O)O)N(O)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-3-7(11(16)5-9(14)15)6(2)10-4-8(12)13/h6-7,10,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXSHSFFFYPIBKES-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.40
Rot. Bonds8

About 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid

2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid (PubChem CID 175287778) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid
PubChem CID175287778
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid
SMILESCCC(C(C)NCC(=O)O)N(O)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-3-7(11(16)5-9(14)15)6(2)10-4-8(12)13/h6-7,10,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXSHSFFFYPIBKES-UHFFFAOYSA-N
XLogP-0.40
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid (CID 175287778) is 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid is CCC(C(C)NCC(=O)O)N(O)CC(=O)O.
What is the InChIKey of 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid?
The InChIKey is XSHSFFFYPIBKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-3-7(11(16)5-9(14)15)6(2)10-4-8(12)13/h6-7,10,16H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid?
2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid has a molecular weight of 234.25 g/mol, XLogP of -0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carboxymethyl(hydroxy)amino]pentan-2-ylamino]acetic acid is sourced from PubChem (CID 175287778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).