2-[hydroxy(phosphonomethyl)amino]pentanedioic acid

C6H12NO8P — CID 87463060

IUPAC2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N(O)CP(=O)(O)O
InChIInChI=1S/C6H12NO8P/c8-5(9)2-1-4(6(10)11)7(12)3-16(13,14)15/h4,12H,1-3H2,(H,8,9)(H,10,11)(H2,13,14,15)
InChIKeySTMHKIZECXMFLH-UHFFFAOYSA-N
MW257.13 g/mol
LogP-0.87
Rot. Bonds7

About 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid

2-[hydroxy(phosphonomethyl)amino]pentanedioic acid (PubChem CID 87463060) has the molecular formula C6H12NO8P and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
PubChem CID87463060
Molecular FormulaC6H12NO8P
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N(O)CP(=O)(O)O
InChIInChI=1S/C6H12NO8P/c8-5(9)2-1-4(6(10)11)7(12)3-16(13,14)15/h4,12H,1-3H2,(H,8,9)(H,10,11)(H2,13,14,15)
InChIKeySTMHKIZECXMFLH-UHFFFAOYSA-N
XLogP-0.87
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid
CID 87479151
3-phosphonopentane-1,1,5-tricarboxylic acid
CID 88804998
2-[bis(1-carboxyethyl)amino]pentanedioic acid
CID 22280241
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
CID 57114411
2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
CID 22924885

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid?
The IUPAC name of 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid (CID 87463060) is 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid?
The canonical SMILES for 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid is O=C(O)CCC(C(=O)O)N(O)CP(=O)(O)O.
What is the InChIKey of 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid?
The InChIKey is STMHKIZECXMFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO8P/c8-5(9)2-1-4(6(10)11)7(12)3-16(13,14)15/h4,12H,1-3H2,(H,8,9)(H,10,11)(H2,13,14,15).
What are the key properties of 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid?
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid has a molecular weight of 257.13 g/mol, XLogP of -0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phosphonomethyl)amino]pentanedioic acid is sourced from PubChem (CID 87463060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).