2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium

C6H14ClNO5P+ — CID 87321067

IUPAC2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium
SMILESCC(C)CC(NCl)C(=O)O.O=[P+](O)O
InChIInChI=1S/C6H12ClNO2.HO3P/c1-4(2)3-5(8-7)6(9)10;1-4(2)3/h4-5,8H,3H2,1-2H3,(H,9,10);(H-,1,2,3)/p+1
InChIKeyDTYWBZNXSRMLPR-UHFFFAOYSA-O
MW246.61 g/mol
LogP0.86
Rot. Bonds4

About 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium

2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium (PubChem CID 87321067) has the molecular formula C6H14ClNO5P+ and a molecular weight of 246.61 g/mol. Its IUPAC name is 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium
PubChem CID87321067
Molecular FormulaC6H14ClNO5P+
Molecular Weight246.61 g/mol
Exact Mass246.03
IUPAC Name2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium
SMILESCC(C)CC(NCl)C(=O)O.O=[P+](O)O
InChIInChI=1S/C6H12ClNO2.HO3P/c1-4(2)3-5(8-7)6(9)10;1-4(2)3/h4-5,8H,3H2,1-2H3,(H,9,10);(H-,1,2,3)/p+1
InChIKeyDTYWBZNXSRMLPR-UHFFFAOYSA-O
XLogP0.86
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid
CID 102869392
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2S)-2-(deuteriooxyamino)-4-methylpentanoic acid
CID 175756244
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
CID 156767748

Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium?
The IUPAC name of 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium (CID 87321067) is 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium?
The canonical SMILES for 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium is CC(C)CC(NCl)C(=O)O.O=[P+](O)O.
What is the InChIKey of 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium?
The InChIKey is DTYWBZNXSRMLPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12ClNO2.HO3P/c1-4(2)3-5(8-7)6(9)10;1-4(2)3/h4-5,8H,3H2,1-2H3,(H,9,10);(H-,1,2,3)/p+1.
What are the key properties of 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium?
2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium has a molecular weight of 246.61 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 87321067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).