(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide

C13H17N3O2 — CID 61274361

IUPAC(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)[C@@H](N)C(C)C)ccc2o1
InChIInChI=1S/C13H17N3O2/c1-7(2)12(14)13(17)16-9-4-5-11-10(6-9)15-8(3)18-11/h4-7,12H,14H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDHNSMHNRJDKTED-LBPRGKRZSA-N
MW247.30 g/mol
LogP2.06
Rot. Bonds3

About (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide

(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide (PubChem CID 61274361) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
PubChem CID61274361
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)[C@@H](N)C(C)C)ccc2o1
InChIInChI=1S/C13H17N3O2/c1-7(2)12(14)13(17)16-9-4-5-11-10(6-9)15-8(3)18-11/h4-7,12H,14H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDHNSMHNRJDKTED-LBPRGKRZSA-N
XLogP2.06
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophen-2-ylacetamide
CID 115286986
(2S,3S)-2-(carbamoylamino)-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
CID 39951551
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2R)-2-(4-bromophenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 25474142
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide (CID 61274361) is (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide is Cc1nc2cc(NC(=O)[C@@H](N)C(C)C)ccc2o1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The InChIKey is DHNSMHNRJDKTED-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(2)12(14)13(17)16-9-4-5-11-10(6-9)15-8(3)18-11/h4-7,12H,14H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide has a molecular weight of 247.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide is sourced from PubChem (CID 61274361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).