[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium

C22H29N2O5P — CID 140990040

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium
SMILESCCC/[P+]([O-])=N/[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C22H29N2O5P/c1-4-12-30(28)24-18(13-15(2)3)21(25)23-19(22(26)27)14-16-7-9-17(10-8-16)20-6-5-11-29-20/h5-11,15,18-19H,4,12-14H2,1-3H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyROTRZAJSAJXFGX-OALUTQOASA-N
MW432.46 g/mol
LogP3.82
Rot. Bonds11

About [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium

[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium (PubChem CID 140990040) has the molecular formula C22H29N2O5P and a molecular weight of 432.46 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium
PubChem CID140990040
Molecular FormulaC22H29N2O5P
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium
SMILESCCC/[P+]([O-])=N/[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C22H29N2O5P/c1-4-12-30(28)24-18(13-15(2)3)21(25)23-19(22(26)27)14-16-7-9-17(10-8-16)20-6-5-11-29-20/h5-11,15,18-19H,4,12-14H2,1-3H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyROTRZAJSAJXFGX-OALUTQOASA-N
XLogP3.82
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 174350997
3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
CID 174366877
2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 174282447
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 150773688
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium (CID 140990040) is [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium is CCC/[P+]([O-])=N/[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccco2)cc1)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium?
The InChIKey is ROTRZAJSAJXFGX-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N2O5P/c1-4-12-30(28)24-18(13-15(2)3)21(25)23-19(22(26)27)14-16-7-9-17(10-8-16)20-6-5-11-29-20/h5-11,15,18-19H,4,12-14H2,1-3H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium?
[(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium has a molecular weight of 432.46 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-[4-(furan-2-yl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]imino-oxido-propylphosphanium is sourced from PubChem (CID 140990040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).