(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid

C7H12N2O4S — CID 166451119

IUPAC(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid
SMILESNC(=O)CCNC(=O)[C@@H](S)CC(=O)O
InChIInChI=1S/C7H12N2O4S/c8-5(10)1-2-9-7(13)4(14)3-6(11)12/h4,14H,1-3H2,(H2,8,10)(H,9,13)(H,11,12)/t4-/m0/s1
InChIKeyAHVNPNZWKXGYQJ-BYPYZUCNSA-N
MW220.25 g/mol
LogP-1.25
Rot. Bonds6

About (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid

(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid (PubChem CID 166451119) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid
PubChem CID166451119
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid
SMILESNC(=O)CCNC(=O)[C@@H](S)CC(=O)O
InChIInChI=1S/C7H12N2O4S/c8-5(10)1-2-9-7(13)4(14)3-6(11)12/h4,14H,1-3H2,(H2,8,10)(H,9,13)(H,11,12)/t4-/m0/s1
InChIKeyAHVNPNZWKXGYQJ-BYPYZUCNSA-N
XLogP-1.25
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid?
The IUPAC name of (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid (CID 166451119) is (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid.
What is the SMILES notation for (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid?
The canonical SMILES for (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid is NC(=O)CCNC(=O)[C@@H](S)CC(=O)O.
What is the InChIKey of (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid?
The InChIKey is AHVNPNZWKXGYQJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N2O4S/c8-5(10)1-2-9-7(13)4(14)3-6(11)12/h4,14H,1-3H2,(H2,8,10)(H,9,13)(H,11,12)/t4-/m0/s1.
What are the key properties of (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid?
(3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid has a molecular weight of 220.25 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-amino-3-oxopropyl)amino]-4-oxo-3-sulfanylbutanoic acid is sourced from PubChem (CID 166451119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).