(2S,4S)-4-acetyl-2-aminoheptanal

C9H17NO2 — CID 166691167

IUPAC(2S,4S)-4-acetyl-2-aminoheptanal
SMILESCCC[C@@H](C[C@H](N)C=O)C(C)=O
InChIInChI=1S/C9H17NO2/c1-3-4-8(7(2)12)5-9(10)6-11/h6,8-9H,3-5,10H2,1-2H3/t8-,9-/m0/s1
InChIKeyNEABTQNNODZKOT-IUCAKERBSA-N
MW171.24 g/mol
LogP0.91
Rot. Bonds6

About (2S,4S)-4-acetyl-2-aminoheptanal

(2S,4S)-4-acetyl-2-aminoheptanal (PubChem CID 166691167) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S,4S)-4-acetyl-2-aminoheptanal.

Molecular Properties

Compound Name(2S,4S)-4-acetyl-2-aminoheptanal
PubChem CID166691167
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2S,4S)-4-acetyl-2-aminoheptanal
SMILESCCC[C@@H](C[C@H](N)C=O)C(C)=O
InChIInChI=1S/C9H17NO2/c1-3-4-8(7(2)12)5-9(10)6-11/h6,8-9H,3-5,10H2,1-2H3/t8-,9-/m0/s1
InChIKeyNEABTQNNODZKOT-IUCAKERBSA-N
XLogP0.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-3-amino-2-hydroxy-N-propan-2-yloctanamide
CID 142297411
(2S)-2-aminopentanal;ethane;molecular hydrogen
CID 177242224
3-propylhex-5-en-2-one
CID 87772070
acetic acid;azane;butane-1,1-diamine;zinc
CID 175160403
formic acid;2-propylpentanoic acid
CID 87531584
(E)-4-aminohept-2-enoic acid
CID 116940801
2-propylpentanoyl 2-propylpentanoate
CID 10923624
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
2-aminooctanal
CID 54076326
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
2-amino-4-methyl-N-(1-oxopentan-2-yl)pentanamide
CID 19826425

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-acetyl-2-aminoheptanal?
The IUPAC name of (2S,4S)-4-acetyl-2-aminoheptanal (CID 166691167) is (2S,4S)-4-acetyl-2-aminoheptanal.
What is the SMILES notation for (2S,4S)-4-acetyl-2-aminoheptanal?
The canonical SMILES for (2S,4S)-4-acetyl-2-aminoheptanal is CCC[C@@H](C[C@H](N)C=O)C(C)=O.
What is the InChIKey of (2S,4S)-4-acetyl-2-aminoheptanal?
The InChIKey is NEABTQNNODZKOT-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-8(7(2)12)5-9(10)6-11/h6,8-9H,3-5,10H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-acetyl-2-aminoheptanal?
(2S,4S)-4-acetyl-2-aminoheptanal has a molecular weight of 171.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetyl-2-aminoheptanal is sourced from PubChem (CID 166691167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).