[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium

C7H13NO6P+ — CID 87518903

IUPAC[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium
SMILESCCN([C@@H](CCC(=O)O)C(=O)O)[P+](=O)O
InChIInChI=1S/C7H12NO6P/c1-2-8(15(13)14)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H2-,9,10,11,12,13,14)/p+1/t5-/m0/s1
InChIKeyWOYLPEHDYGDTER-YFKPBYRVSA-O
MW238.16 g/mol
LogP0.28
Rot. Bonds7

About [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium

[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium (PubChem CID 87518903) has the molecular formula C7H13NO6P+ and a molecular weight of 238.16 g/mol. Its IUPAC name is [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium
PubChem CID87518903
Molecular FormulaC7H13NO6P+
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium
SMILESCCN([C@@H](CCC(=O)O)C(=O)O)[P+](=O)O
InChIInChI=1S/C7H12NO6P/c1-2-8(15(13)14)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H2-,9,10,11,12,13,14)/p+1/t5-/m0/s1
InChIKeyWOYLPEHDYGDTER-YFKPBYRVSA-O
XLogP0.28
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(1-carboxyethyl)amino]pentanedioic acid
CID 22280241
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
CID 57114411
4-[ethyl(methyl)amino]pentanoic acid
CID 62214342
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium
CID 174407866
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
(2R)-2-[carbamoyl(formyl)amino]pentanedioic acid
CID 155208828
butanoic acid;2-methylpropanoic acid
CID 87150327
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium?
The IUPAC name of [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium (CID 87518903) is [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium.
What is the SMILES notation for [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium?
The canonical SMILES for [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium is CCN([C@@H](CCC(=O)O)C(=O)O)[P+](=O)O.
What is the InChIKey of [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium?
The InChIKey is WOYLPEHDYGDTER-YFKPBYRVSA-O. The full InChI is InChI=1S/C7H12NO6P/c1-2-8(15(13)14)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H2-,9,10,11,12,13,14)/p+1/t5-/m0/s1.
What are the key properties of [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium?
[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium has a molecular weight of 238.16 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium is sourced from PubChem (CID 87518903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).