[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C20H23ClN2O5 — CID 55926693

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C20H23ClN2O5/c1-3-13(2)18(23-19(25)14-6-8-15(21)9-7-14)20(26)28-12-17(24)22-11-16-5-4-10-27-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,18-/m0/s1
InChIKeyNRYWSOQEKMLKEM-UGSOOPFHSA-N
MW406.87 g/mol
LogP2.94
Rot. Bonds9

About [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 55926693) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID55926693
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C20H23ClN2O5/c1-3-13(2)18(23-19(25)14-6-8-15(21)9-7-14)20(26)28-12-17(24)22-11-16-5-4-10-27-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,18-/m0/s1
InChIKeyNRYWSOQEKMLKEM-UGSOOPFHSA-N
XLogP2.94
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321792
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666523
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617199
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321812
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629968
N-[(2S)-1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9079883
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827212
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 2404794

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 55926693) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is NRYWSOQEKMLKEM-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-3-13(2)18(23-19(25)14-6-8-15(21)9-7-14)20(26)28-12-17(24)22-11-16-5-4-10-27-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,18-/m0/s1.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 406.87 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 55926693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).