(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate

C10H18ClNO8 — CID 175973697

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
SMILESCCOC(=O)[C@@H](N)CCCl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H12ClNO2.C4H6O6/c1-2-10-6(9)5(8)3-4-7;5-1(3(7)8)2(6)4(9)10/h5H,2-4,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m01/s1
InChIKeyHUJGUJDIZBVDGP-IKQZNINXSA-N
MW315.71 g/mol
LogP-1.62
Rot. Bonds7

About (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate

(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate (PubChem CID 175973697) has the molecular formula C10H18ClNO8 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
PubChem CID175973697
Molecular FormulaC10H18ClNO8
Molecular Weight315.71 g/mol
Exact Mass315.07
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
SMILESCCOC(=O)[C@@H](N)CCCl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H12ClNO2.C4H6O6/c1-2-10-6(9)5(8)3-4-7;5-1(3(7)8)2(6)4(9)10/h5H,2-4,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m01/s1
InChIKeyHUJGUJDIZBVDGP-IKQZNINXSA-N
XLogP-1.62
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
CID 95731877
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 101193624
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate (CID 175973697) is (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate is CCOC(=O)[C@@H](N)CCCl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate?
The InChIKey is HUJGUJDIZBVDGP-IKQZNINXSA-N. The full InChI is InChI=1S/C6H12ClNO2.C4H6O6/c1-2-10-6(9)5(8)3-4-7;5-1(3(7)8)2(6)4(9)10/h5H,2-4,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate?
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate has a molecular weight of 315.71 g/mol, XLogP of -1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate is sourced from PubChem (CID 175973697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).