(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid

C17H21NO5 — CID 119360844

IUPAC(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2ccccc12
InChIInChI=1S/C17H21NO5/c1-10(2)8-13(17(20)21)18-16(19)15-12(9-22-3)11-6-4-5-7-14(11)23-15/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyOHMDWBKDCJXWTC-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119360844) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119360844
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2ccccc12
InChIInChI=1S/C17H21NO5/c1-10(2)8-13(17(20)21)18-16(19)15-12(9-22-3)11-6-4-5-7-14(11)23-15/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyOHMDWBKDCJXWTC-ZDUSSCGKSA-N
XLogP2.81
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
N-(4-anilinophenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55370282
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
3-(methoxymethyl)-N-(1-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 55335651
N-tert-butyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8779973
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55447523
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
3-(methoxymethyl)-N-naphthalen-1-yl-1-benzofuran-2-carboxamide
CID 7734068
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 2603906
N-(3-benzamido-2-methylphenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55899409
2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid (CID 119360844) is (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid is COCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2ccccc12.
What is the InChIKey of (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is OHMDWBKDCJXWTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)8-13(17(20)21)18-16(19)15-12(9-22-3)11-6-4-5-7-14(11)23-15/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).