(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal

C13H18N2O3 — CID 163767617

IUPAC(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
SMILESCCCN[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(10-16)12(9-15(17)18)11-6-4-3-5-7-11/h3-7,10,12-14H,2,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyMDSGFVGNJQSXEO-OLZOCXBDSA-N
MW250.30 g/mol
LogP1.61
Rot. Bonds8

About (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal

(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal (PubChem CID 163767617) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal.

Molecular Properties

Compound Name(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
PubChem CID163767617
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
SMILESCCCN[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(10-16)12(9-15(17)18)11-6-4-3-5-7-11/h3-7,10,12-14H,2,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyMDSGFVGNJQSXEO-OLZOCXBDSA-N
XLogP1.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
4-phenyl-N-propylhex-1-en-3-amine
CID 105000798
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2-nitro-1-phenylethyl)benzene
CID 11521460
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
3-phenyl-N-propylpentan-2-amine
CID 66438754
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal?
The IUPAC name of (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal (CID 163767617) is (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal.
What is the SMILES notation for (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal?
The canonical SMILES for (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal is CCCN[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal?
The InChIKey is MDSGFVGNJQSXEO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-8-14-13(10-16)12(9-15(17)18)11-6-4-3-5-7-11/h3-7,10,12-14H,2,8-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal?
(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal has a molecular weight of 250.30 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal is sourced from PubChem (CID 163767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).