(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid

C17H19NO4 — CID 120517399

IUPAC(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(-c2ccoc2)c1)C(=O)O
InChIInChI=1S/C17H19NO4/c1-3-11(2)15(17(20)21)18-16(19)13-6-4-5-12(9-13)14-7-8-22-10-14/h4-11,15H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1
InChIKeyRKAOKGSYQOXHCB-NHYWBVRUSA-N
MW301.34 g/mol
LogP3.18
Rot. Bonds6

About (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 120517399) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
PubChem CID120517399
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(-c2ccoc2)c1)C(=O)O
InChIInChI=1S/C17H19NO4/c1-3-11(2)15(17(20)21)18-16(19)13-6-4-5-12(9-13)14-7-8-22-10-14/h4-11,15H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1
InChIKeyRKAOKGSYQOXHCB-NHYWBVRUSA-N
XLogP3.18
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-[[3-(furan-3-yl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533658
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-3-(furan-3-yl)benzamide
CID 97082127
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid (CID 120517399) is (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(-c2ccoc2)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is RKAOKGSYQOXHCB-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-11(2)15(17(20)21)18-16(19)13-6-4-5-12(9-13)14-7-8-22-10-14/h4-11,15H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 120517399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).