(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid

C15H24N2O10P2 — CID 87515688

IUPAC(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid
SMILESCCCCCNC(=O)c1cc(O)ccc1C[C@@H](C(=O)O)N(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H24N2O10P2/c1-2-3-4-7-16-14(19)12-9-11(18)6-5-10(12)8-13(15(20)21)17(28(22,23)24)29(25,26)27/h5-6,9,13,18H,2-4,7-8H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)(H2,25,26,27)/t13-/m0/s1
InChIKeyAPXYBPZFPHHXAN-ZDUSSCGKSA-N
MW454.31 g/mol
LogP0.80
Rot. Bonds11

About (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid

(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid (PubChem CID 87515688) has the molecular formula C15H24N2O10P2 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid
PubChem CID87515688
Molecular FormulaC15H24N2O10P2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid
SMILESCCCCCNC(=O)c1cc(O)ccc1C[C@@H](C(=O)O)N(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H24N2O10P2/c1-2-3-4-7-16-14(19)12-9-11(18)6-5-10(12)8-13(15(20)21)17(28(22,23)24)29(25,26)27/h5-6,9,13,18H,2-4,7-8H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)(H2,25,26,27)/t13-/m0/s1
InChIKeyAPXYBPZFPHHXAN-ZDUSSCGKSA-N
XLogP0.80
TPSA204.93 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 115568584
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
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5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
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CID 175036056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid (CID 87515688) is (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid is CCCCCNC(=O)c1cc(O)ccc1C[C@@H](C(=O)O)N(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid?
The InChIKey is APXYBPZFPHHXAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O10P2/c1-2-3-4-7-16-14(19)12-9-11(18)6-5-10(12)8-13(15(20)21)17(28(22,23)24)29(25,26)27/h5-6,9,13,18H,2-4,7-8H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)(H2,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid?
(2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid has a molecular weight of 454.31 g/mol, XLogP of 0.80, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diphosphonoamino)-3-[4-hydroxy-2-(pentylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 87515688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).