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

C18H27N3O3 — CID 34331873

IUPAC(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
SMILESCCC[C@H](C)NC(=O)[C@@H](C)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H27N3O3/c1-5-6-11(2)19-18(23)13(4)20-12(3)14-7-8-16-15(9-14)21-17(22)10-24-16/h7-9,11-13,20H,5-6,10H2,1-4H3,(H,19,23)(H,21,22)/t11-,12-,13+/m0/s1
InChIKeySCSJOZJGJRVQLM-RWMBFGLXSA-N
MW333.43 g/mol
LogP2.36
Rot. Bonds7

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

(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide (PubChem CID 34331873) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
PubChem CID34331873
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
SMILESCCC[C@H](C)NC(=O)[C@@H](C)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H27N3O3/c1-5-6-11(2)19-18(23)13(4)20-12(3)14-7-8-16-15(9-14)21-17(22)10-24-16/h7-9,11-13,20H,5-6,10H2,1-4H3,(H,19,23)(H,21,22)/t11-,12-,13+/m0/s1
InChIKeySCSJOZJGJRVQLM-RWMBFGLXSA-N
XLogP2.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34326521
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]acetic acid
CID 43135032
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 71896042
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide (CID 34331873) is (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide is CCC[C@H](C)NC(=O)[C@@H](C)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide?
The InChIKey is SCSJOZJGJRVQLM-RWMBFGLXSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-6-11(2)19-18(23)13(4)20-12(3)14-7-8-16-15(9-14)21-17(22)10-24-16/h7-9,11-13,20H,5-6,10H2,1-4H3,(H,19,23)(H,21,22)/t11-,12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide?
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide has a molecular weight of 333.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide is sourced from PubChem (CID 34331873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).