(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid

C17H23N3O5 — CID 18609758

IUPAC(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CC(=O)NC(C1CC1)C1CC1)c1ccco1
InChIInChI=1S/C17H23N3O5/c18-12(8-15(22)23)17(24)20(14-2-1-7-25-14)9-13(21)19-16(10-3-4-10)11-5-6-11/h1-2,7,10-12,16H,3-6,8-9,18H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyRZYYXOJPZSLMGX-LBPRGKRZSA-N
MW349.39 g/mol
LogP0.72
Rot. Bonds9

About (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 18609758) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
PubChem CID18609758
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CC(=O)NC(C1CC1)C1CC1)c1ccco1
InChIInChI=1S/C17H23N3O5/c18-12(8-15(22)23)17(24)20(14-2-1-7-25-14)9-13(21)19-16(10-3-4-10)11-5-6-11/h1-2,7,10-12,16H,3-6,8-9,18H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyRZYYXOJPZSLMGX-LBPRGKRZSA-N
XLogP0.72
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Furyl-acryloyl-glycyl-leucinamide
CID 69565047
Furyl aspartic acid
CID 123533628
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-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609756
6-Amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
CID 20839177
2-[[2-[Furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanamide
CID 22713090
(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-acetamido-N-[1-[furan-2-yl(2-methylpropyl)amino]-1-oxopropan-2-yl]propanamide
CID 67176170
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid (CID 18609758) is (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N(CC(=O)NC(C1CC1)C1CC1)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is RZYYXOJPZSLMGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c18-12(8-15(22)23)17(24)20(14-2-1-7-25-14)9-13(21)19-16(10-3-4-10)11-5-6-11/h1-2,7,10-12,16H,3-6,8-9,18H2,(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 349.39 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18609758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).