(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid

C7H18N2O8P2 — CID 87461790

IUPAC(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H18N2O8P2/c8-3-1-2-6(7(10)11)9(4-18(12,13)14)5-19(15,16)17/h6H,1-5,8H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)/t6-/m0/s1
InChIKeyYAOPOJSYQOUVIC-LURJTMIESA-N
MW320.18 g/mol
LogP-1.25
Rot. Bonds9

About (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid

(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid (PubChem CID 87461790) has the molecular formula C7H18N2O8P2 and a molecular weight of 320.18 g/mol. Its IUPAC name is (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
PubChem CID87461790
Molecular FormulaC7H18N2O8P2
Molecular Weight320.18 g/mol
Exact Mass320.05
IUPAC Name(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H18N2O8P2/c8-3-1-2-6(7(10)11)9(4-18(12,13)14)5-19(15,16)17/h6H,1-5,8H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)/t6-/m0/s1
InChIKeyYAOPOJSYQOUVIC-LURJTMIESA-N
XLogP-1.25
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.18
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
CID 22924885
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
CID 87492563
(2S)-6-amino-2-[hydroxy(phosphono)amino]hexanoic acid
CID 54536172
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid (CID 87461790) is (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid is NCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid?
The InChIKey is YAOPOJSYQOUVIC-LURJTMIESA-N. The full InChI is InChI=1S/C7H18N2O8P2/c8-3-1-2-6(7(10)11)9(4-18(12,13)14)5-19(15,16)17/h6H,1-5,8H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid?
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid has a molecular weight of 320.18 g/mol, XLogP of -1.25, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid is sourced from PubChem (CID 87461790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).