(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid

C15H14N2O3 — CID 57178660

IUPAC(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid
SMILESCc1ccc2cc3oc(C[C@H](N)C(=O)O)nc3cc2c1
InChIInChI=1S/C15H14N2O3/c1-8-2-3-9-6-13-12(5-10(9)4-8)17-14(20-13)7-11(16)15(18)19/h2-6,11H,7,16H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyTYBMEFBWWAMPDU-NSHDSACASA-N
MW270.29 g/mol
LogP2.24
Rot. Bonds3

About (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid

(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid (PubChem CID 57178660) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid
PubChem CID57178660
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid
SMILESCc1ccc2cc3oc(C[C@H](N)C(=O)O)nc3cc2c1
InChIInChI=1S/C15H14N2O3/c1-8-2-3-9-6-13-12(5-10(9)4-8)17-14(20-13)7-11(16)15(18)19/h2-6,11H,7,16H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyTYBMEFBWWAMPDU-NSHDSACASA-N
XLogP2.24
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-benzo[f][1,3]benzoxazol-2-ylpropanoic acid
CID 22819556
4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
CID 56973999
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
2-amino-3-(1,5-dimethylindol-2-yl)propanoic acid
CID 82663207
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
(6-methyl-1,3-benzoxazol-2-yl)methanol
CID 83383747
N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide
CID 54122602
2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55267483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid (CID 57178660) is (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid is Cc1ccc2cc3oc(C[C@H](N)C(=O)O)nc3cc2c1.
What is the InChIKey of (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid?
The InChIKey is TYBMEFBWWAMPDU-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N2O3/c1-8-2-3-9-6-13-12(5-10(9)4-8)17-14(20-13)7-11(16)15(18)19/h2-6,11H,7,16H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid?
(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.24, 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-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 57178660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).