octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate

C24H29N3O7 — CID 87109942

IUPACoctyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O7/c1-2-3-4-5-6-10-13-34-24(29)22(14-18-11-8-7-9-12-18)25-23(28)19-15-20(26(30)31)17-21(16-19)27(32)33/h7-9,11-12,15-17,22H,2-6,10,13-14H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyVLUUCDDFBRSVEP-QFIPXVFZSA-N
MW471.51 g/mol
LogP4.75
Rot. Bonds14

About octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate

octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 87109942) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID87109942
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Nameoctyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O7/c1-2-3-4-5-6-10-13-34-24(29)22(14-18-11-8-7-9-12-18)25-23(28)19-15-20(26(30)31)17-21(16-19)27(32)33/h7-9,11-12,15-17,22H,2-6,10,13-14H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyVLUUCDDFBRSVEP-QFIPXVFZSA-N
XLogP4.75
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

hexyl 2-benzamido-3-phenylpropanoate
CID 569464
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate (CID 87109942) is octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate is CCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is VLUUCDDFBRSVEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-2-3-4-5-6-10-13-34-24(29)22(14-18-11-8-7-9-12-18)25-23(28)19-15-20(26(30)31)17-21(16-19)27(32)33/h7-9,11-12,15-17,22H,2-6,10,13-14H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 471.51 g/mol, XLogP of 4.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 87109942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).