2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid

C20H25NO5 — CID 70086148

IUPAC2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C20H25NO5/c1-12(2)10-16(20(24)25)21-11-15(19(22)23)18-9-8-17(26-18)14-6-4-13(3)5-7-14/h4-9,12,15-16,21H,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyYQUSZGUCBTZRRN-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.51
Rot. Bonds9

About 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70086148) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70086148
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C20H25NO5/c1-12(2)10-16(20(24)25)21-11-15(19(22)23)18-9-8-17(26-18)14-6-4-13(3)5-7-14/h4-9,12,15-16,21H,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyYQUSZGUCBTZRRN-UHFFFAOYSA-N
XLogP3.51
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70087236
(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633184
(2R)-2-[[5-(4-acetylphenyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
CID 119363534
(2R)-4-methyl-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]pentanoic acid
CID 119364024
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70084937
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 70086148) is 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid is Cc1ccc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is YQUSZGUCBTZRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12(2)10-16(20(24)25)21-11-15(19(22)23)18-9-8-17(26-18)14-6-4-13(3)5-7-14/h4-9,12,15-16,21H,10-11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 359.42 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70086148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).