(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid

C17H24N2O6 — CID 18609756

IUPAC(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1OC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C17H24N2O6/c1-10-5-6-11(2)16(10)25-15(22)9-19(13-4-3-7-24-13)17(23)12(18)8-14(20)21/h3-4,7,10-12,16H,5-6,8-9,18H2,1-2H3,(H,20,21)/t10?,11?,12-,16?/m0/s1
InChIKeyDILUGFJKJLUQRR-VDOARHDCSA-N
MW352.39 g/mol
LogP1.39
Rot. Bonds7

About (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 18609756) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
PubChem CID18609756
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1OC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C17H24N2O6/c1-10-5-6-11(2)16(10)25-15(22)9-19(13-4-3-7-24-13)17(23)12(18)8-14(20)21/h3-4,7,10-12,16H,5-6,8-9,18H2,1-2H3,(H,20,21)/t10?,11?,12-,16?/m0/s1
InChIKeyDILUGFJKJLUQRR-VDOARHDCSA-N
XLogP1.39
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Furyl-acryloyl-alanyl-lysine
CID 129670956
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
CID 18609753
(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609755
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid
CID 18609757
(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609758
6-Amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
CID 20839177
(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54227791
2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid
CID 54416281
3-Amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
CID 67553790
2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 67628590
acryloyl-Leu-Gly-Pro-N(fur-2-yl)Ala-OH
CID 69761589
2-[[2-[Furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 70256518

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid (CID 18609756) is (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid is CC1CCC(C)C1OC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is DILUGFJKJLUQRR-VDOARHDCSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-10-5-6-11(2)16(10)25-15(22)9-19(13-4-3-7-24-13)17(23)12(18)8-14(20)21/h3-4,7,10-12,16H,5-6,8-9,18H2,1-2H3,(H,20,21)/t10?,11?,12-,16?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18609756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).