2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C31H45N2O8P — CID 154946367

IUPAC2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESCCC(C)(NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)C(Cc1ccccc1)NC(C)(CC)C(=O)C(C)(C)C
InChIInChI=1S/C31H45N2O8P/c1-8-30(6,33-25(27(35)36)20-22-15-17-23(18-16-22)41-42(38,39)40)26(34)24(19-21-13-11-10-12-14-21)32-31(7,9-2)28(37)29(3,4)5/h10-18,24-25,32-33H,8-9,19-20H2,1-7H3,(H,35,36)(H2,38,39,40)
InChIKeyYSNPSEWTDLHUDS-UHFFFAOYSA-N
MW604.68 g/mol
LogP4.47
Rot. Bonds16

About 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 154946367) has the molecular formula C31H45N2O8P and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
PubChem CID154946367
Molecular FormulaC31H45N2O8P
Molecular Weight604.68 g/mol
Exact Mass604.29
IUPAC Name2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESCCC(C)(NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)C(Cc1ccccc1)NC(C)(CC)C(=O)C(C)(C)C
InChIInChI=1S/C31H45N2O8P/c1-8-30(6,33-25(27(35)36)20-22-15-17-23(18-16-22)41-42(38,39)40)26(34)24(19-21-13-11-10-12-14-21)32-31(7,9-2)28(37)29(3,4)5/h10-18,24-25,32-33H,8-9,19-20H2,1-7H3,(H,35,36)(H2,38,39,40)
InChIKeyYSNPSEWTDLHUDS-UHFFFAOYSA-N
XLogP4.47
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
CID 15725604
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10391018
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 154946367) is 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is CCC(C)(NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)C(Cc1ccccc1)NC(C)(CC)C(=O)C(C)(C)C.
What is the InChIKey of 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The InChIKey is YSNPSEWTDLHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N2O8P/c1-8-30(6,33-25(27(35)36)20-22-15-17-23(18-16-22)41-42(38,39)40)26(34)24(19-21-13-11-10-12-14-21)32-31(7,9-2)28(37)29(3,4)5/h10-18,24-25,32-33H,8-9,19-20H2,1-7H3,(H,35,36)(H2,38,39,40).
What are the key properties of 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 604.68 g/mol, XLogP of 4.47, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 154946367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).