(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid

C17H24N2O4 — CID 170974045

IUPAC(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
SMILESCn1c(=O)oc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc21
InChIInChI=1S/C17H24N2O4/c1-17(2,3)8-7-12(15(20)21)18-10-11-5-6-13-14(9-11)23-16(22)19(13)4/h5-6,9,12,18H,7-8,10H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeySSOLKNREUGYIMT-LBPRGKRZSA-N
MW320.39 g/mol
LogP2.50
Rot. Bonds6

About (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid

(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid (PubChem CID 170974045) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
PubChem CID170974045
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
SMILESCn1c(=O)oc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc21
InChIInChI=1S/C17H24N2O4/c1-17(2,3)8-7-12(15(20)21)18-10-11-5-6-13-14(9-11)23-16(22)19(13)4/h5-6,9,12,18H,7-8,10H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeySSOLKNREUGYIMT-LBPRGKRZSA-N
XLogP2.50
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid with MolForge

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Related Compounds

3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
5,5-dimethyl-2-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]hexanoic acid
CID 174219538
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
CID 170973952
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid (CID 170974045) is (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid is Cn1c(=O)oc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc21.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid?
The InChIKey is SSOLKNREUGYIMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)8-7-12(15(20)21)18-10-11-5-6-13-14(9-11)23-16(22)19(13)4/h5-6,9,12,18H,7-8,10H2,1-4H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid is sourced from PubChem (CID 170974045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).