(2S)-2-aminopentanedioic acid;thiourea

C6H13N3O4S — CID 87523722

IUPAC(2S)-2-aminopentanedioic acid;thiourea
SMILESNC(N)=S.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH4N2S/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,2,3,4)/t3-;/m0./s1
InChIKeyXLVXCIFKESYXBQ-DFWYDOINSA-N
MW223.25 g/mol
LogP-1.55
Rot. Bonds4

About (2S)-2-aminopentanedioic acid;thiourea

(2S)-2-aminopentanedioic acid;thiourea (PubChem CID 87523722) has the molecular formula C6H13N3O4S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;thiourea.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;thiourea
PubChem CID87523722
Molecular FormulaC6H13N3O4S
Molecular Weight223.25 g/mol
Exact Mass223.06
IUPAC Name(2S)-2-aminopentanedioic acid;thiourea
SMILESNC(N)=S.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH4N2S/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,2,3,4)/t3-;/m0./s1
InChIKeyXLVXCIFKESYXBQ-DFWYDOINSA-N
XLogP-1.55
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;carbamodithioic acid
CID 174888864
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;thiourea?
The IUPAC name of (2S)-2-aminopentanedioic acid;thiourea (CID 87523722) is (2S)-2-aminopentanedioic acid;thiourea.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;thiourea?
The canonical SMILES for (2S)-2-aminopentanedioic acid;thiourea is NC(N)=S.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;thiourea?
The InChIKey is XLVXCIFKESYXBQ-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.CH4N2S/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,2,3,4)/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;thiourea?
(2S)-2-aminopentanedioic acid;thiourea has a molecular weight of 223.25 g/mol, XLogP of -1.55, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;thiourea is sourced from PubChem (CID 87523722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).