[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate

C18H24N2O5S — CID 29328450

IUPAC[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H24N2O5S/c1-12(17(21)19-14-6-4-3-5-7-14)25-18(22)13(2)26-16-10-8-15(9-11-16)20(23)24/h8-14H,3-7H2,1-2H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyAUQBXPFGEPONET-QWHCGFSZSA-N
MW380.47 g/mol
LogP3.46
Rot. Bonds7

About [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 29328450) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID29328450
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H24N2O5S/c1-12(17(21)19-14-6-4-3-5-7-14)25-18(22)13(2)26-16-10-8-15(9-11-16)20(23)24/h8-14H,3-7H2,1-2H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyAUQBXPFGEPONET-QWHCGFSZSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
(2S)-N-(cyclohexylcarbamoyl)-2-(4-nitrophenoxy)propanamide
CID 7816857
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-cyclohexyl-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 47262934
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 12074090
N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride
CID 120576059
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 8941682

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate (CID 29328450) is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate is C[C@H](OC(=O)[C@@H](C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is AUQBXPFGEPONET-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(17(21)19-14-6-4-3-5-7-14)25-18(22)13(2)26-16-10-8-15(9-11-16)20(23)24/h8-14H,3-7H2,1-2H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate?
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 380.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 29328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).