CID 70316325

C9H16BNO5P — CID 70316325

IUPAC—
SMILES[B]=P(O)(CC[C@H](N)C(=O)O)CC1CC1C(=O)O
InChIInChI=1S/C9H16BNO5P/c10-17(16,2-1-7(11)9(14)15)4-5-3-6(5)8(12)13/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/t5?,6?,7-,17?/m0/s1
InChIKeyCTTHXDRTCZBPDT-MXEHESLXSA-N
MW260.01 g/mol
LogP-0.48
Rot. Bonds7

About CID 70316325

CID 70316325 (PubChem CID 70316325) has the molecular formula C9H16BNO5P and a molecular weight of 260.01 g/mol.

Molecular Properties

Compound NameCID 70316325
PubChem CID70316325
Molecular FormulaC9H16BNO5P
Molecular Weight260.01 g/mol
Exact Mass260.09
IUPAC Name—
SMILES[B]=P(O)(CC[C@H](N)C(=O)O)CC1CC1C(=O)O
InChIInChI=1S/C9H16BNO5P/c10-17(16,2-1-7(11)9(14)15)4-5-3-6(5)8(12)13/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/t5?,6?,7-,17?/m0/s1
InChIKeyCTTHXDRTCZBPDT-MXEHESLXSA-N
XLogP-0.48
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.01
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid
CID 70993374
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
[(3S)-3-amino-3-carboxypropyl]-(2-carboxycyclopropanecarbonyl)-dihydroxyphosphanium
CID 91937087
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856
(2S)-2-amino-4-[aminomethyl(hydroxy)phosphoryl]butanoic acid;dihydrochloride
CID 11499981
2,4-diaminobutanoic acid
CID 158725018
2-(aminomethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 78144501
2-amino-3-[(1S,2R)-2-methoxycarbonylcyclopropyl]propanoic acid
CID 11160410
trans-(1S,2R)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 10654204
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394

Frequently Asked Questions

What is the IUPAC name of CID 70316325?
The IUPAC name of CID 70316325 (CID 70316325) is not available.
What is the SMILES notation for CID 70316325?
The canonical SMILES for CID 70316325 is [B]=P(O)(CC[C@H](N)C(=O)O)CC1CC1C(=O)O.
What is the InChIKey of CID 70316325?
The InChIKey is CTTHXDRTCZBPDT-MXEHESLXSA-N. The full InChI is InChI=1S/C9H16BNO5P/c10-17(16,2-1-7(11)9(14)15)4-5-3-6(5)8(12)13/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/t5?,6?,7-,17?/m0/s1.
What are the key properties of CID 70316325?
CID 70316325 has a molecular weight of 260.01 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70316325 is sourced from PubChem (CID 70316325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).