[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid

C19H25N3O4 — CID 134519943

IUPAC[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)C(=O)NC(C)c1ccccc1NC(=O)C(C)C=C
InChIInChI=1S/C19H25N3O4/c1-5-9-16(22-19(25)26)18(24)20-13(4)14-10-7-8-11-15(14)21-17(23)12(3)6-2/h5-8,10-13,16,22H,1-2,9H2,3-4H3,(H,20,24)(H,21,23)(H,25,26)/t12?,13?,16-/m0/s1
InChIKeyHCYNHKZGLQDRAR-ZUEPYMLJSA-N
MW359.43 g/mol
LogP2.84
Rot. Bonds9

About [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid

[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid (PubChem CID 134519943) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid
PubChem CID134519943
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)C(=O)NC(C)c1ccccc1NC(=O)C(C)C=C
InChIInChI=1S/C19H25N3O4/c1-5-9-16(22-19(25)26)18(24)20-13(4)14-10-7-8-11-15(14)21-17(23)12(3)6-2/h5-8,10-13,16,22H,1-2,9H2,3-4H3,(H,20,24)(H,21,23)(H,25,26)/t12?,13?,16-/m0/s1
InChIKeyHCYNHKZGLQDRAR-ZUEPYMLJSA-N
XLogP2.84
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate
CID 134519966
methyl N-[2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]carbamate
CID 175694319
2-methyl-N-[2-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507938
(2R)-N-[(1R)-1-[2-(methanesulfonamido)phenyl]ethyl]-2-methylbutanamide
CID 94210718
4-methyl-3-oxo-N,2-diphenylhex-5-enamide
CID 174817728
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpent-4-enamide
CID 10857796
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
CID 146371675

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid (CID 134519943) is [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid is C=CC[C@H](NC(=O)O)C(=O)NC(C)c1ccccc1NC(=O)C(C)C=C.
What is the InChIKey of [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid?
The InChIKey is HCYNHKZGLQDRAR-ZUEPYMLJSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-9-16(22-19(25)26)18(24)20-13(4)14-10-7-8-11-15(14)21-17(23)12(3)6-2/h5-8,10-13,16,22H,1-2,9H2,3-4H3,(H,20,24)(H,21,23)(H,25,26)/t12?,13?,16-/m0/s1.
What are the key properties of [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid?
[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid has a molecular weight of 359.43 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 134519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).