(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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Related Compounds

2-amino-N-(3-amino-3-oxopropyl)butanamide
CID 43649631
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
N-(3-amino-3-oxopropyl)-3-chloro-2-methylpropanamide
CID 62728851
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
CID 107023481
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetic acid
CID 25264078
CID 170842918
CID 170842918
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076

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).