prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate

C18H24N4O8 — CID 88884668

IUPACprop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
SMILESC=CCOC(=O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O8/c1-2-10-30-18(25)15(12-23)20-17(24)6-4-3-5-9-19-14-8-7-13(21(26)27)11-16(14)22(28)29/h2,7-8,11,15,19,23H,1,3-6,9-10,12H2,(H,20,24)/t15-/m0/s1
InChIKeyMAUKFNVSCWFWCO-HNNXBMFYSA-N
MW424.41 g/mol
LogP1.68
Rot. Bonds14

About prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate

prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate (PubChem CID 88884668) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
PubChem CID88884668
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Nameprop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
SMILESC=CCOC(=O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O8/c1-2-10-30-18(25)15(12-23)20-17(24)6-4-3-5-9-19-14-8-7-13(21(26)27)11-16(14)22(28)29/h2,7-8,11,15,19,23H,1,3-6,9-10,12H2,(H,20,24)/t15-/m0/s1
InChIKeyMAUKFNVSCWFWCO-HNNXBMFYSA-N
XLogP1.68
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
3-amino-6-(2,4-dinitroanilino)hexanoate
CID 71463471
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide
CID 122417373
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
CID 101223317

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate?
The IUPAC name of prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate (CID 88884668) is prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate is C=CCOC(=O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate?
The InChIKey is MAUKFNVSCWFWCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O8/c1-2-10-30-18(25)15(12-23)20-17(24)6-4-3-5-9-19-14-8-7-13(21(26)27)11-16(14)22(28)29/h2,7-8,11,15,19,23H,1,3-6,9-10,12H2,(H,20,24)/t15-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate?
prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate has a molecular weight of 424.41 g/mol, XLogP of 1.68, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 88884668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).