(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide

C17H25N3O3 — CID 34328305

IUPAC(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
SMILESC[C@H](N[C@H](C)c1ccc2c(c1)NC(=O)CO2)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-10(18-11(2)16(22)20-17(3,4)5)12-6-7-14-13(8-12)19-15(21)9-23-14/h6-8,10-11,18H,9H2,1-5H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1
InChIKeyJZHPHHZHCWLXSM-MNOVXSKESA-N
MW319.41 g/mol
LogP1.97
Rot. Bonds4

About (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide

(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide (PubChem CID 34328305) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
PubChem CID34328305
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
SMILESC[C@H](N[C@H](C)c1ccc2c(c1)NC(=O)CO2)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-10(18-11(2)16(22)20-17(3,4)5)12-6-7-14-13(8-12)19-15(21)9-23-14/h6-8,10-11,18H,9H2,1-5H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1
InChIKeyJZHPHHZHCWLXSM-MNOVXSKESA-N
XLogP1.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide with MolForge

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Related Compounds

N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
CID 34331873
6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34326521
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 64600292
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide (CID 34328305) is (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide is C[C@H](N[C@H](C)c1ccc2c(c1)NC(=O)CO2)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide?
The InChIKey is JZHPHHZHCWLXSM-MNOVXSKESA-N. The full InChI is InChI=1S/C17H25N3O3/c1-10(18-11(2)16(22)20-17(3,4)5)12-6-7-14-13(8-12)19-15(21)9-23-14/h6-8,10-11,18H,9H2,1-5H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide?
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide has a molecular weight of 319.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide is sourced from PubChem (CID 34328305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).