(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid

C19H23NO5 — CID 122044740

IUPAC(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-c2ccccc2C(=O)OC)o1)C(=O)O
InChIInChI=1S/C19H23NO5/c1-3-4-9-16(18(21)22)20-12-13-10-11-17(25-13)14-7-5-6-8-15(14)19(23)24-2/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyDMHGOHNWALQNJS-INIZCTEOSA-N
MW345.40 g/mol
LogP3.47
Rot. Bonds9

About (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid

(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid (PubChem CID 122044740) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
PubChem CID122044740
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-c2ccccc2C(=O)OC)o1)C(=O)O
InChIInChI=1S/C19H23NO5/c1-3-4-9-16(18(21)22)20-12-13-10-11-17(25-13)14-7-5-6-8-15(14)19(23)24-2/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyDMHGOHNWALQNJS-INIZCTEOSA-N
XLogP3.47
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
CID 120510258
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[ethyl-[3-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042528
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036361
2-(benzylamino)nonanoic acid
CID 54889620
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510284
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid (CID 122044740) is (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(-c2ccccc2C(=O)OC)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid?
The InChIKey is DMHGOHNWALQNJS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-4-9-16(18(21)22)20-12-13-10-11-17(25-13)14-7-5-6-8-15(14)19(23)24-2/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid?
(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 122044740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).