(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane

C9H13Cl4NO7 — CID 160888062

IUPAC(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane
SMILESCC(=O)C(=O)O.ClC(Cl)(Cl)Cl.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O3.CCl4/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3,4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);/t3-;;/m0../s1
InChIKeySNXBLWCWPNNZIP-QTNFYWBSSA-N
MW389.02 g/mol
LogP1.48
Rot. Bonds5

About (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane

(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane (PubChem CID 160888062) has the molecular formula C9H13Cl4NO7 and a molecular weight of 389.02 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane
PubChem CID160888062
Molecular FormulaC9H13Cl4NO7
Molecular Weight389.02 g/mol
Exact Mass386.94
IUPAC Name(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane
SMILESCC(=O)C(=O)O.ClC(Cl)(Cl)Cl.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O3.CCl4/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3,4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);/t3-;;/m0../s1
InChIKeySNXBLWCWPNNZIP-QTNFYWBSSA-N
XLogP1.48
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.02
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea
CID 172836099
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
2,5-diamino-5-oxo(513C)pentanoic acid;2-oxo(113C)propanoic acid
CID 157421085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane?
The IUPAC name of (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane (CID 160888062) is (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane?
The canonical SMILES for (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane is CC(=O)C(=O)O.ClC(Cl)(Cl)Cl.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane?
The InChIKey is SNXBLWCWPNNZIP-QTNFYWBSSA-N. The full InChI is InChI=1S/C5H9NO4.C3H4O3.CCl4/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3,4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);/t3-;;/m0../s1.
What are the key properties of (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane?
(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane has a molecular weight of 389.02 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane is sourced from PubChem (CID 160888062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).