(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid

C18H23NO3 — CID 120510873

IUPAC(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
SMILESCc1ccc(-c2ccc(CN[C@@H](CC(C)C)C(=O)O)o2)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)10-16(18(20)21)19-11-15-8-9-17(22-15)14-6-4-13(3)5-7-14/h4-9,12,16,19H,10-11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyFOMLBWGMEGBYMK-INIZCTEOSA-N
MW301.39 g/mol
LogP3.84
Rot. Bonds7

About (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid

(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid (PubChem CID 120510873) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
PubChem CID120510873
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
SMILESCc1ccc(-c2ccc(CN[C@@H](CC(C)C)C(=O)O)o2)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)10-16(18(20)21)19-11-15-8-9-17(22-15)14-6-4-13(3)5-7-14/h4-9,12,16,19H,10-11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyFOMLBWGMEGBYMK-INIZCTEOSA-N
XLogP3.84
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633184
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528016
(2S)-2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124815
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid (CID 120510873) is (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid is Cc1ccc(-c2ccc(CN[C@@H](CC(C)C)C(=O)O)o2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid?
The InChIKey is FOMLBWGMEGBYMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)10-16(18(20)21)19-11-15-8-9-17(22-15)14-6-4-13(3)5-7-14/h4-9,12,16,19H,10-11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid?
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid is sourced from PubChem (CID 120510873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).