2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid

C24H27NO5 — CID 22143757

IUPAC2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)N(CCc1ccc(-c2cccc3ccccc23)o1)C(CC(C)C)C(=O)O
InChIInChI=1S/C24H27NO5/c1-16(2)15-21(23(26)27)25(24(28)29-3)14-13-18-11-12-22(30-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,16,21H,13-15H2,1-3H3,(H,26,27)
InChIKeyQKHXEDRCOSANEP-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.21
Rot. Bonds8

About 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid

2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143757) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID22143757
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)N(CCc1ccc(-c2cccc3ccccc23)o1)C(CC(C)C)C(=O)O
InChIInChI=1S/C24H27NO5/c1-16(2)15-21(23(26)27)25(24(28)29-3)14-13-18-11-12-22(30-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,16,21H,13-15H2,1-3H3,(H,26,27)
InChIKeyQKHXEDRCOSANEP-UHFFFAOYSA-N
XLogP5.21
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-naphthalen-1-ylfuran-2-yl)methanol
CID 60894914
5-naphthalen-1-ylfuran-2-carboxylic acid
CID 43332928
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid
CID 135232225
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2S)-2-[carboxy-[2-[(2,2-diphenylacetyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 70084837
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]urea
CID 30105868
(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid
CID 70087530
2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 22143921

Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid (CID 22143757) is 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid is COC(=O)N(CCc1ccc(-c2cccc3ccccc23)o1)C(CC(C)C)C(=O)O.
What is the InChIKey of 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is QKHXEDRCOSANEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-16(2)15-21(23(26)27)25(24(28)29-3)14-13-18-11-12-22(30-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,16,21H,13-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid?
2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 409.48 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl-[2-(5-naphthalen-1-ylfuran-2-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).