2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid

C23H31NO6 — CID 3723610

IUPAC2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)c(C)c2oc1=O
InChIInChI=1S/C23H31NO6/c1-6-7-8-9-10-18-13(2)17-11-12-19(14(3)20(17)30-23(18)28)29-16(5)21(25)24-15(4)22(26)27/h11-12,15-16H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyOBMAGMUWXPNRSR-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.89
Rot. Bonds10

About 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid (PubChem CID 3723610) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
PubChem CID3723610
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)c(C)c2oc1=O
InChIInChI=1S/C23H31NO6/c1-6-7-8-9-10-18-13(2)17-11-12-19(14(3)20(17)30-23(18)28)29-16(5)21(25)24-15(4)22(26)27/h11-12,15-16H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyOBMAGMUWXPNRSR-UHFFFAOYSA-N
XLogP3.89
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
CID 44789775
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid (CID 3723610) is 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid is CCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)c(C)c2oc1=O.
What is the InChIKey of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The InChIKey is OBMAGMUWXPNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-6-7-8-9-10-18-13(2)17-11-12-19(14(3)20(17)30-23(18)28)29-16(5)21(25)24-15(4)22(26)27/h11-12,15-16H,6-10H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 3723610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).