(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide

C17H25N3O3 — CID 119800555

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H25N3O3/c1-17(2,3)15(18)16(22)19-9-6-10-20-12-7-4-5-8-13(12)23-11-14(20)21/h4-5,7-8,15H,6,9-11,18H2,1-3H3,(H,19,22)/t15-/m1/s1
InChIKeyMNVMUDNRSHITMI-OAHLLOKOSA-N
MW319.40 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide (PubChem CID 119800555) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
PubChem CID119800555
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H25N3O3/c1-17(2,3)15(18)16(22)19-9-6-10-20-12-7-4-5-8-13(12)23-11-14(20)21/h4-5,7-8,15H,6,9-11,18H2,1-3H3,(H,19,22)/t15-/m1/s1
InChIKeyMNVMUDNRSHITMI-OAHLLOKOSA-N
XLogP1.29
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide 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

3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
CID 119800546
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
4-amino-5-chloro-2-methoxy-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]benzamide
CID 119800575
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide (CID 119800555) is (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide is CC(C)(C)[C@H](N)C(=O)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide?
The InChIKey is MNVMUDNRSHITMI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)15(18)16(22)19-9-6-10-20-12-7-4-5-8-13(12)23-11-14(20)21/h4-5,7-8,15H,6,9-11,18H2,1-3H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide has a molecular weight of 319.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide is sourced from PubChem (CID 119800555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).