(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride

C16H25ClN4O2 — CID 119702311

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-5-10-18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(2,3)4;/h5-9,13H,1,10,17H2,2-4H3,(H,19,21)(H2,18,20,22);1H/t13-;/m1./s1
InChIKeyBNPUERWHAQZPNZ-BTQNPOSSSA-N
MW340.86 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride (PubChem CID 119702311) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
PubChem CID119702311
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-5-10-18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(2,3)4;/h5-9,13H,1,10,17H2,2-4H3,(H,19,21)(H2,18,20,22);1H/t13-;/m1./s1
InChIKeyBNPUERWHAQZPNZ-BTQNPOSSSA-N
XLogP2.73
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 119702323
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 119739183
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 120559670
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
CID 119278037
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119684182
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride (CID 119702311) is (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride is C=CCNC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride?
The InChIKey is BNPUERWHAQZPNZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H24N4O2.ClH/c1-5-10-18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(2,3)4;/h5-9,13H,1,10,17H2,2-4H3,(H,19,21)(H2,18,20,22);1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119702311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).