(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid

C6H15NO7P2 — CID 22966765

IUPAC(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid
SMILESCCC(C(N)=O)C(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO7P2/c1-3-4(5(7)8)6(2,15(9,10)11)16(12,13)14/h4H,3H2,1-2H3,(H2,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyHCRWVDREUBNMTD-UHFFFAOYSA-N
MW275.13 g/mol
LogP-0.43
Rot. Bonds5

About (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid

(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid (PubChem CID 22966765) has the molecular formula C6H15NO7P2 and a molecular weight of 275.13 g/mol. Its IUPAC name is (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid
PubChem CID22966765
Molecular FormulaC6H15NO7P2
Molecular Weight275.13 g/mol
Exact Mass275.03
IUPAC Name(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid
SMILESCCC(C(N)=O)C(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO7P2/c1-3-4(5(7)8)6(2,15(9,10)11)16(12,13)14/h4H,3H2,1-2H3,(H2,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyHCRWVDREUBNMTD-UHFFFAOYSA-N
XLogP-0.43
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 89123661
(2R)-2-tert-butylbutanediamide
CID 22864144
phosphoric acid;propanamide
CID 175475634
3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
CID 54412153
2-(2,2-dimethylpropyl)-3-ethyl-3-methylpentanamide
CID 126606226
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(2,2-dimethylpropyl)-3,3-dimethylhexanamide
CID 143920647
(2S)-2-aminopropanamide;2,2-dimethylpentane
CID 175210028
2,3,3,4-tetramethylhexanamide
CID 90191700
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 131848438
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid?
The IUPAC name of (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid (CID 22966765) is (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid.
What is the SMILES notation for (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid?
The canonical SMILES for (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid is CCC(C(N)=O)C(C)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid?
The InChIKey is HCRWVDREUBNMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7P2/c1-3-4(5(7)8)6(2,15(9,10)11)16(12,13)14/h4H,3H2,1-2H3,(H2,7,8)(H2,9,10,11)(H2,12,13,14).
What are the key properties of (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid?
(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid has a molecular weight of 275.13 g/mol, XLogP of -0.43, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid is sourced from PubChem (CID 22966765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).