(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid

C7H17NO8P2 — CID 87461807

IUPAC(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H17NO8P2/c1-5(2)6(7(9)10)8(3-17(11,12)13)4-18(14,15)16/h5-6H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t6-/m0/s1
InChIKeyGIIBVKMVUZIHBE-LURJTMIESA-N
MW305.16 g/mol
LogP-0.33
Rot. Bonds7

About (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid

(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid (PubChem CID 87461807) has the molecular formula C7H17NO8P2 and a molecular weight of 305.16 g/mol. Its IUPAC name is (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
PubChem CID87461807
Molecular FormulaC7H17NO8P2
Molecular Weight305.16 g/mol
Exact Mass305.04
IUPAC Name(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H17NO8P2/c1-5(2)6(7(9)10)8(3-17(11,12)13)4-18(14,15)16/h5-6H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t6-/m0/s1
InChIKeyGIIBVKMVUZIHBE-LURJTMIESA-N
XLogP-0.33
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
2-[bis(2,3-dihydroxypropyl)amino]-3-methylbutanoic acid
CID 23364153
2-[2-hydroxyethyl(propyl)amino]-3-methylbutanoic acid
CID 61425240
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 87096245
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 173088646
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid (CID 87461807) is (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid?
The InChIKey is GIIBVKMVUZIHBE-LURJTMIESA-N. The full InChI is InChI=1S/C7H17NO8P2/c1-5(2)6(7(9)10)8(3-17(11,12)13)4-18(14,15)16/h5-6H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid?
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid has a molecular weight of 305.16 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87461807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).