(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid

C11H22NO7P — CID 15255947

IUPAC(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid
SMILESCC(C)OP(=O)(N[C@@H](CCC(=O)O)C(=O)O)OC(C)C
InChIInChI=1S/C11H22NO7P/c1-7(2)18-20(17,19-8(3)4)12-9(11(15)16)5-6-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyYOWUJNIHIXCLNF-VIFPVBQESA-N
MW311.27 g/mol
LogP1.85
Rot. Bonds10

About (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid

(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid (PubChem CID 15255947) has the molecular formula C11H22NO7P and a molecular weight of 311.27 g/mol. Its IUPAC name is (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid
PubChem CID15255947
Molecular FormulaC11H22NO7P
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid
SMILESCC(C)OP(=O)(N[C@@H](CCC(=O)O)C(=O)O)OC(C)C
InChIInChI=1S/C11H22NO7P/c1-7(2)18-20(17,19-8(3)4)12-9(11(15)16)5-6-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyYOWUJNIHIXCLNF-VIFPVBQESA-N
XLogP1.85
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoic acid
CID 11484292
2-[di(propan-2-yloxy)phosphorylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 15224756
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(2R)-2-[di(propan-2-yloxy)phosphorylamino]propan-1-ol
CID 164776106
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
CID 134300874
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 168792982
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid (CID 15255947) is (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid is CC(C)OP(=O)(N[C@@H](CCC(=O)O)C(=O)O)OC(C)C.
What is the InChIKey of (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid?
The InChIKey is YOWUJNIHIXCLNF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22NO7P/c1-7(2)18-20(17,19-8(3)4)12-9(11(15)16)5-6-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid?
(2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid has a molecular weight of 311.27 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[di(propan-2-yloxy)phosphorylamino]pentanedioic acid is sourced from PubChem (CID 15255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).