2,5-diamino-4-sulfanylpentanoic acid

C5H12N2O2S — CID 143260048

IUPAC2,5-diamino-4-sulfanylpentanoic acid
SMILESNCC(S)CC(N)C(=O)O
InChIInChI=1S/C5H12N2O2S/c6-2-3(10)1-4(7)5(8)9/h3-4,10H,1-2,6-7H2,(H,8,9)
InChIKeyULPSPKCGBUYULX-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.95
Rot. Bonds4

About 2,5-diamino-4-sulfanylpentanoic acid

2,5-diamino-4-sulfanylpentanoic acid (PubChem CID 143260048) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2,5-diamino-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name2,5-diamino-4-sulfanylpentanoic acid
PubChem CID143260048
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name2,5-diamino-4-sulfanylpentanoic acid
SMILESNCC(S)CC(N)C(=O)O
InChIInChI=1S/C5H12N2O2S/c6-2-3(10)1-4(7)5(8)9/h3-4,10H,1-2,6-7H2,(H,8,9)
InChIKeyULPSPKCGBUYULX-UHFFFAOYSA-N
XLogP-0.95
TPSA89.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diaminopropanoic acid
CID 160927094
(2S,4S)-2,5-diamino-4-(18F)fluoropentanoic acid
CID 46207589
2-amino-4-(aminomethyl)pentanedioic acid
CID 22326353
2,4,6-triaminoheptanedioic acid
CID 71362819
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-4-(114C)methyl(514C)pentanoic acid
CID 10240856
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-amino-4-hydroxypentanoic acid
CID 14021586

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-sulfanylpentanoic acid?
The IUPAC name of 2,5-diamino-4-sulfanylpentanoic acid (CID 143260048) is 2,5-diamino-4-sulfanylpentanoic acid.
What is the SMILES notation for 2,5-diamino-4-sulfanylpentanoic acid?
The canonical SMILES for 2,5-diamino-4-sulfanylpentanoic acid is NCC(S)CC(N)C(=O)O.
What is the InChIKey of 2,5-diamino-4-sulfanylpentanoic acid?
The InChIKey is ULPSPKCGBUYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-2-3(10)1-4(7)5(8)9/h3-4,10H,1-2,6-7H2,(H,8,9).
What are the key properties of 2,5-diamino-4-sulfanylpentanoic acid?
2,5-diamino-4-sulfanylpentanoic acid has a molecular weight of 164.23 g/mol, XLogP of -0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-sulfanylpentanoic acid is sourced from PubChem (CID 143260048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).