2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one

C27H44N2O4 — CID 175267219

IUPAC2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one
SMILESCCCCCC1CCC1=O.CCCCCCCCC(=O)N(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N2O3.C9H16O/c1-2-3-4-5-6-10-13-17(21)20(19)16(18(22)23)14-15-11-8-7-9-12-15;1-2-3-4-5-8-6-7-9(8)10/h7-9,11-12,16H,2-6,10,13-14,19H2,1H3,(H,22,23);8H,2-7H2,1H3
InChIKeyGTIYCIPMCXVAIY-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.68
Rot. Bonds15

About 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one

2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one (PubChem CID 175267219) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one.

Molecular Properties

Compound Name2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one
PubChem CID175267219
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one
SMILESCCCCCC1CCC1=O.CCCCCCCCC(=O)N(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N2O3.C9H16O/c1-2-3-4-5-6-10-13-17(21)20(19)16(18(22)23)14-15-11-8-7-9-12-15;1-2-3-4-5-8-6-7-9(8)10/h7-9,11-12,16H,2-6,10,13-14,19H2,1H3,(H,22,23);8H,2-7H2,1H3
InChIKeyGTIYCIPMCXVAIY-UHFFFAOYSA-N
XLogP5.68
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-(2-hydrazinylacetyl)amino]-3-phenylpropanoic acid
CID 143862419
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
(2S)-2-[hexanoyl(1H-imidazol-2-yl)amino]-3-phenylpropanoic acid
CID 165389505
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
2-benzyldodecanoic acid
CID 14250629
(2S)-2-[amino(hexadecanoyl)amino]heptanamide
CID 163848056
2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
CID 70527220
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533

Frequently Asked Questions

What is the IUPAC name of 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one?
The IUPAC name of 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one (CID 175267219) is 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one.
What is the SMILES notation for 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one?
The canonical SMILES for 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one is CCCCCC1CCC1=O.CCCCCCCCC(=O)N(N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one?
The InChIKey is GTIYCIPMCXVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C9H16O/c1-2-3-4-5-6-10-13-17(21)20(19)16(18(22)23)14-15-11-8-7-9-12-15;1-2-3-4-5-8-6-7-9(8)10/h7-9,11-12,16H,2-6,10,13-14,19H2,1H3,(H,22,23);8H,2-7H2,1H3.
What are the key properties of 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one?
2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one has a molecular weight of 460.66 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(nonanoyl)amino]-3-phenylpropanoic acid;2-pentylcyclobutan-1-one is sourced from PubChem (CID 175267219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).