(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid

C10H17NO5 — CID 88753259

IUPAC(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)C=C(C)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h5,7,9,11-12H,4H2,1-3H3,(H,14,15)/t7-,9+/m1/s1
InChIKeyOCKMRPWILCATNK-APPZFPTMSA-N
MW231.25 g/mol
LogP-0.12
Rot. Bonds6

About (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid (PubChem CID 88753259) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
PubChem CID88753259
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)C=C(C)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h5,7,9,11-12H,4H2,1-3H3,(H,14,15)/t7-,9+/m1/s1
InChIKeyOCKMRPWILCATNK-APPZFPTMSA-N
XLogP-0.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.12
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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Related Compounds

2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
CID 173434079
CID 173434079
CID 70551914
CID 70551914
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61204346
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
ethyl 3-hydroxybut-2-enoate
CID 54692957
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid (CID 88753259) is (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid is CCOC(=O)C=C(C)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid?
The InChIKey is OCKMRPWILCATNK-APPZFPTMSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h5,7,9,11-12H,4H2,1-3H3,(H,14,15)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 88753259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).