2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate

C8H16N2O4 — CID 59384175

IUPAC2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H](N)[C@@H](C)O
InChIInChI=1S/C8H16N2O4/c1-5(11)7(9)8(13)10-3-4-14-6(2)12/h5,7,11H,3-4,9H2,1-2H3,(H,10,13)/t5-,7-/m1/s1
InChIKeyNFRJYUZMDQGDSC-IYSWYEEDSA-N
MW204.23 g/mol
LogP-1.63
Rot. Bonds5

About 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate

2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate (PubChem CID 59384175) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate
PubChem CID59384175
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H](N)[C@@H](C)O
InChIInChI=1S/C8H16N2O4/c1-5(11)7(9)8(13)10-3-4-14-6(2)12/h5,7,11H,3-4,9H2,1-2H3,(H,10,13)/t5-,7-/m1/s1
InChIKeyNFRJYUZMDQGDSC-IYSWYEEDSA-N
XLogP-1.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Alanylthreonine
CID 6427004
(2S,3S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-hydroxybutanoate
CID 7006473
N-(2-Amino-1-hydroxyethylidene)threonine
CID 351980
Thr-Val
CID 7020902
Thr-Asp
CID 7016067
Thr-Ser
CID 7016065
Serinylthreonine zwitterion
CID 155903250
Thr-Ala
CID 7010578
N-(3-hydroxy-butanoyl)-homoserine lactone
CID 10330086
Threonylserine zwitterion
CID 7016064
Thr-Thr
CID 11321969
TT zwitterion
CID 155903249

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate?
The IUPAC name of 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate (CID 59384175) is 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)[C@H](N)[C@@H](C)O.
What is the InChIKey of 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate?
The InChIKey is NFRJYUZMDQGDSC-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-5(11)7(9)8(13)10-3-4-14-6(2)12/h5,7,11H,3-4,9H2,1-2H3,(H,10,13)/t5-,7-/m1/s1.
What are the key properties of 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate?
2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate has a molecular weight of 204.23 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]ethyl acetate is sourced from PubChem (CID 59384175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).