(2S)-5-amino-2-(carbamothioylamino)pentanoic acid

C6H13N3O2S — CID 87236660

IUPAC(2S)-5-amino-2-(carbamothioylamino)pentanoic acid
SMILESNCCC[C@H](NC(N)=S)C(=O)O
InChIInChI=1S/C6H13N3O2S/c7-3-1-2-4(5(10)11)9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyNBKGDRNNPOZACF-BYPYZUCNSA-N
MW191.26 g/mol
LogP-0.99
Rot. Bonds5

About (2S)-5-amino-2-(carbamothioylamino)pentanoic acid

(2S)-5-amino-2-(carbamothioylamino)pentanoic acid (PubChem CID 87236660) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is (2S)-5-amino-2-(carbamothioylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(carbamothioylamino)pentanoic acid
PubChem CID87236660
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name(2S)-5-amino-2-(carbamothioylamino)pentanoic acid
SMILESNCCC[C@H](NC(N)=S)C(=O)O
InChIInChI=1S/C6H13N3O2S/c7-3-1-2-4(5(10)11)9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyNBKGDRNNPOZACF-BYPYZUCNSA-N
XLogP-0.99
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid
CID 102491850
5-amino-2-(iodoamino)pentanoic acid
CID 146484863
(2S)-5-amino-2-(ethenylamino)pentanoic acid
CID 172797723
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid
CID 176522908
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2R)-5-amino-2-[(5-amino-2-methylpentanoyl)amino]-5-oxopentanoic acid
CID 107830220
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-2-acetamido-5-aminopentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 159030403
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(carbamothioylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-2-(carbamothioylamino)pentanoic acid (CID 87236660) is (2S)-5-amino-2-(carbamothioylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(carbamothioylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(carbamothioylamino)pentanoic acid is NCCC[C@H](NC(N)=S)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(carbamothioylamino)pentanoic acid?
The InChIKey is NBKGDRNNPOZACF-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13N3O2S/c7-3-1-2-4(5(10)11)9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1.
What are the key properties of (2S)-5-amino-2-(carbamothioylamino)pentanoic acid?
(2S)-5-amino-2-(carbamothioylamino)pentanoic acid has a molecular weight of 191.26 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(carbamothioylamino)pentanoic acid is sourced from PubChem (CID 87236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).