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

C8H20N2O8P2 — CID 87462586

IUPAC(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
SMILESC[C@](CCCN)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O8P2/c1-8(7(11)12,3-2-4-9)10(5-19(13,14)15)6-20(16,17)18/h2-6,9H2,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t8-/m0/s1
InChIKeyOBEVNHQFJQTXDN-QMMMGPOBSA-N
MW334.20 g/mol
LogP-0.86
Rot. Bonds9

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

(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid (PubChem CID 87462586) has the molecular formula C8H20N2O8P2 and a molecular weight of 334.20 g/mol. Its IUPAC name is (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
PubChem CID87462586
Molecular FormulaC8H20N2O8P2
Molecular Weight334.20 g/mol
Exact Mass334.07
IUPAC Name(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
SMILESC[C@](CCCN)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O8P2/c1-8(7(11)12,3-2-4-9)10(5-19(13,14)15)6-20(16,17)18/h2-6,9H2,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t8-/m0/s1
InChIKeyOBEVNHQFJQTXDN-QMMMGPOBSA-N
XLogP-0.86
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 5-0.86
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)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid
CID 25153758
2-(dibutylamino)-2-methylhexanoic acid
CID 174674804
2,5-diaminopentan-2-ylphosphonic acid
CID 86124340
2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid
CID 74953564
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid
CID 46931285
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
2,6-diamino-2-methylhexanoic acid
CID 3017540
3-aminopropan-1-ol;2,2-dimethylpropanoic acid
CID 88610615
2,8-diamino-2-methyloctanoic acid
CID 87814639
(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
CID 87494090
(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-hydroxy-2-methylpropanoic acid
CID 173092232

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid?
The IUPAC name of (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid (CID 87462586) is (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid is C[C@](CCCN)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid?
The InChIKey is OBEVNHQFJQTXDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H20N2O8P2/c1-8(7(11)12,3-2-4-9)10(5-19(13,14)15)6-20(16,17)18/h2-6,9H2,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid?
(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid has a molecular weight of 334.20 g/mol, XLogP of -0.86, 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]-2-methylpentanoic acid is sourced from PubChem (CID 87462586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).