(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid

C5H11N3O3S — CID 11745499

IUPAC(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid
SMILESNC(=S)NOCC[C@H](N)C(=O)O
InChIInChI=1S/C5H11N3O3S/c6-3(4(9)10)1-2-11-8-5(7)12/h3H,1-2,6H2,(H,9,10)(H3,7,8,12)/t3-/m0/s1
InChIKeyOSDFJLRFXAJROA-VKHMYHEASA-N
MW193.23 g/mol
LogP-1.45
Rot. Bonds5

About (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid

(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid (PubChem CID 11745499) has the molecular formula C5H11N3O3S and a molecular weight of 193.23 g/mol. Its IUPAC name is (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid
PubChem CID11745499
Molecular FormulaC5H11N3O3S
Molecular Weight193.23 g/mol
Exact Mass193.05
IUPAC Name(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid
SMILESNC(=S)NOCC[C@H](N)C(=O)O
InChIInChI=1S/C5H11N3O3S/c6-3(4(9)10)1-2-11-8-5(7)12/h3H,1-2,6H2,(H,9,10)(H3,7,8,12)/t3-/m0/s1
InChIKeyOSDFJLRFXAJROA-VKHMYHEASA-N
XLogP-1.45
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2S)-2-aminopentanedioic acid;thiourea
CID 87523722
(2S)-2-amino-4-oxalooxybutanoic acid
CID 46173773
2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
(2S)-2,5-diamino-5-oxopentanoic acid;propanedioic acid
CID 159876263
2-aminopentanedioic acid;carbamodithioic acid
CID 174888864
2-amino-4-(3-oxobutoxy)butanoic acid
CID 146272358
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid?
The IUPAC name of (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid (CID 11745499) is (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid is NC(=S)NOCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid?
The InChIKey is OSDFJLRFXAJROA-VKHMYHEASA-N. The full InChI is InChI=1S/C5H11N3O3S/c6-3(4(9)10)1-2-11-8-5(7)12/h3H,1-2,6H2,(H,9,10)(H3,7,8,12)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid?
(2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid has a molecular weight of 193.23 g/mol, XLogP of -1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(carbamothioylamino)oxybutanoic acid is sourced from PubChem (CID 11745499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).