(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal

C9H17NO — CID 173058489

IUPAC(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal
SMILESC=CCN[C@H](C=O)[C@H](C)CC
InChIInChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3/t8-,9-/m1/s1
InChIKeyMQASOIZQBOJNRR-RKDXNWHRSA-N
MW155.24 g/mol
LogP1.38
Rot. Bonds6

About (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal

(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal (PubChem CID 173058489) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal
PubChem CID173058489
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal
SMILESC=CCN[C@H](C=O)[C@H](C)CC
InChIInChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3/t8-,9-/m1/s1
InChIKeyMQASOIZQBOJNRR-RKDXNWHRSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal?
The IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal (CID 173058489) is (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal.
What is the SMILES notation for (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal?
The canonical SMILES for (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal is C=CCN[C@H](C=O)[C@H](C)CC.
What is the InChIKey of (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal?
The InChIKey is MQASOIZQBOJNRR-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal?
(2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal has a molecular weight of 155.24 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-(prop-2-enylamino)pentanal is sourced from PubChem (CID 173058489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).