(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid

C11H10N2O5 — CID 167988946

IUPAC(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
SMILESO=C(O)C[C@@H](Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H10N2O5/c14-9(15)5-7(10(16)17)13-11-12-6-3-1-2-4-8(6)18-11/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyVAOHPRUQVPCWRN-SSDOTTSWSA-N
MW250.21 g/mol
LogP1.17
Rot. Bonds5

About (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid

(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid (PubChem CID 167988946) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
PubChem CID167988946
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
SMILESO=C(O)C[C@@H](Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H10N2O5/c14-9(15)5-7(10(16)17)13-11-12-6-3-1-2-4-8(6)18-11/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyVAOHPRUQVPCWRN-SSDOTTSWSA-N
XLogP1.17
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
N-benzhydryl-1,3-benzoxazol-2-amine
CID 24632077
(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
CID 87674165
2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
CID 81313394
2-(quinazolin-2-ylamino)butanedioic acid
CID 114788634
(2S)-2-(1,3-benzoxazol-2-ylamino)-N,2-diphenylacetamide
CID 94546889
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid
CID 87387439
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid?
The IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid (CID 167988946) is (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid is O=C(O)C[C@@H](Nc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid?
The InChIKey is VAOHPRUQVPCWRN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-9(15)5-7(10(16)17)13-11-12-6-3-1-2-4-8(6)18-11/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid?
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid has a molecular weight of 250.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid is sourced from PubChem (CID 167988946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).