(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

C14H14N2O5 — CID 104964853

IUPAC(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/c1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(17)13(14(19)20)16-11(18)6-7-12-15-9-4-2-3-5-10(9)21-12/h2-8,13,17H,1H3,(H,16,18)(H,19,20)/b7-6+/t8-,13+/m1/s1
InChIKeyBFYGCRGWMQIGRJ-WBXRYDMSSA-N
MW290.27 g/mol
LogP0.79
Rot. Bonds5

About (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964853) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID104964853
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/c1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(17)13(14(19)20)16-11(18)6-7-12-15-9-4-2-3-5-10(9)21-12/h2-8,13,17H,1H3,(H,16,18)(H,19,20)/b7-6+/t8-,13+/m1/s1
InChIKeyBFYGCRGWMQIGRJ-WBXRYDMSSA-N
XLogP0.79
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (CID 104964853) is (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)/C=C/c1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BFYGCRGWMQIGRJ-WBXRYDMSSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8(17)13(14(19)20)16-11(18)6-7-12-15-9-4-2-3-5-10(9)21-12/h2-8,13,17H,1H3,(H,16,18)(H,19,20)/b7-6+/t8-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).