5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C18H21NO4 — CID 94553211

IUPAC5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C18H21NO4/c1-18(2,12-16(21)22)11-15(20)19-17(14-9-6-10-23-14)13-7-4-3-5-8-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyAKVVKQMTPQWXQV-KRWDZBQOSA-N
MW315.37 g/mol
LogP3.38
Rot. Bonds7

About 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 94553211) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID94553211
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C18H21NO4/c1-18(2,12-16(21)22)11-15(20)19-17(14-9-6-10-23-14)13-7-4-3-5-8-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyAKVVKQMTPQWXQV-KRWDZBQOSA-N
XLogP3.38
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[furan-2-yl(phenyl)methyl]amino]-5-oxopentanoic acid
CID 60708135
N-[furan-2-yl(phenyl)methyl]-2-methoxyacetamide
CID 47140612
3-chloro-N-[furan-2-yl(phenyl)methyl]propanamide
CID 60780331
4-tert-butyl-N-[2-[[furan-2-yl(phenyl)methyl]amino]-2-oxoethyl]benzamide
CID 134029320
N-[furan-2-yl(phenyl)methyl]-2-(propylamino)acetamide
CID 60661858
2-ethoxy-N-[furan-2-yl(phenyl)methyl]acetamide
CID 60712310
N-[furan-2-yl(phenyl)methyl]-2-(N-methylanilino)acetamide
CID 78807275
[furan-2-yl(phenyl)methyl]urea
CID 14906081
5-chloro-N-[furan-2-yl(phenyl)methyl]pentanamide
CID 60780335
N-[furan-2-yl(phenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 51217838
2-(3,4-dichlorophenyl)-N-[(R)-furan-2-yl(phenyl)methyl]acetamide
CID 8928200
(2R)-2-amino-N-[furan-2-yl(phenyl)methyl]-4-methylpentanamide
CID 104902855

Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 94553211) is 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N[C@@H](c1ccccc1)c1ccco1.
What is the InChIKey of 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is AKVVKQMTPQWXQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,12-16(21)22)11-15(20)19-17(14-9-6-10-23-14)13-7-4-3-5-8-13/h3-10,17H,11-12H2,1-2H3,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-furan-2-yl(phenyl)methyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 94553211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).