2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride

C13H20Cl2NO7P — CID 70582118

IUPAC2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
SMILESCCC(C(=O)O)N(CP(=O)(O)O)C(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C13H18NO7P.2ClH/c1-2-11(12(15)16)14(9-22(18,19)20)13(17)21-8-10-6-4-3-5-7-10;;/h3-7,11H,2,8-9H2,1H3,(H,15,16)(H2,18,19,20);2*1H
InChIKeyUCMOXNBOHLXUEG-UHFFFAOYSA-N
MW404.18 g/mol
LogP2.47
Rot. Bonds7

About 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride

2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride (PubChem CID 70582118) has the molecular formula C13H20Cl2NO7P and a molecular weight of 404.18 g/mol. Its IUPAC name is 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
PubChem CID70582118
Molecular FormulaC13H20Cl2NO7P
Molecular Weight404.18 g/mol
Exact Mass403.04
IUPAC Name2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
SMILESCCC(C(=O)O)N(CP(=O)(O)O)C(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C13H18NO7P.2ClH/c1-2-11(12(15)16)14(9-22(18,19)20)13(17)21-8-10-6-4-3-5-7-10;;/h3-7,11H,2,8-9H2,1H3,(H,15,16)(H2,18,19,20);2*1H
InChIKeyUCMOXNBOHLXUEG-UHFFFAOYSA-N
XLogP2.47
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 134519580
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
CID 70094016
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride?
The IUPAC name of 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride (CID 70582118) is 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride.
What is the SMILES notation for 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride?
The canonical SMILES for 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride is CCC(C(=O)O)N(CP(=O)(O)O)C(=O)OCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride?
The InChIKey is UCMOXNBOHLXUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P.2ClH/c1-2-11(12(15)16)14(9-22(18,19)20)13(17)21-8-10-6-4-3-5-7-10;;/h3-7,11H,2,8-9H2,1H3,(H,15,16)(H2,18,19,20);2*1H.
What are the key properties of 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride?
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride has a molecular weight of 404.18 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride is sourced from PubChem (CID 70582118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).