tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid

C14H24N2O3 — CID 87547650

IUPACtert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC(=C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-7-8-15-12(17)11(9-10(2)3)16(13(18)19)14(4,5)6/h7,11H,1-2,8-9H2,3-6H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyYKJNOTQMGDNZKV-NSHDSACASA-N
MW268.36 g/mol
LogP2.40
Rot. Bonds6

About tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid

tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (PubChem CID 87547650) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
PubChem CID87547650
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC(=C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-7-8-15-12(17)11(9-10(2)3)16(13(18)19)14(4,5)6/h7,11H,1-2,8-9H2,3-6H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyYKJNOTQMGDNZKV-NSHDSACASA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (CID 87547650) is tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is C=CCNC(=O)[C@H](CC(=C)C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The InChIKey is YKJNOTQMGDNZKV-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3/c1-7-8-15-12(17)11(9-10(2)3)16(13(18)19)14(4,5)6/h7,11H,1-2,8-9H2,3-6H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid has a molecular weight of 268.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).