(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid

C9H16N2O3S — CID 107773263

IUPAC(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@H](CSCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-7(9(13)14)5-15-4-3-8(12)11-6-1-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyXPNSUMFKCMKLEI-SSDOTTSWSA-N
MW232.30 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid

(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 107773263) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID107773263
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@H](CSCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-7(9(13)14)5-15-4-3-8(12)11-6-1-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyXPNSUMFKCMKLEI-SSDOTTSWSA-N
XLogP-0.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385362
2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
CID 110184817
3-(2-aminobutylsulfanyl)-N-cyclohexylpropanamide
CID 66228468
(2R)-2-amino-3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142278
3-(3-aminopropylsulfanyl)-N-cyclopropylpropanamide
CID 66217317
N,N'-dicyclopropylbutanediamide
CID 5225156
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
N,N'-dicyclopropyldecanediamide
CID 4668836
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
2-amino-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 60930107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid (CID 107773263) is (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid is N[C@H](CSCCC(=O)NC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is XPNSUMFKCMKLEI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N2O3S/c10-7(9(13)14)5-15-4-3-8(12)11-6-1-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).