(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid

C7H14N2O3S — CID 91021571

IUPAC(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid
SMILESCC(=O)NCCCS[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-5(10)9-3-2-4-13-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyRWAYTAHQNPMGIG-LURJTMIESA-N
MW206.27 g/mol
LogP-0.38
Rot. Bonds6

About (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid

(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid (PubChem CID 91021571) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid
PubChem CID91021571
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid
SMILESCC(=O)NCCCS[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-5(10)9-3-2-4-13-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyRWAYTAHQNPMGIG-LURJTMIESA-N
XLogP-0.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid?
The IUPAC name of (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid (CID 91021571) is (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid.
What is the SMILES notation for (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid?
The canonical SMILES for (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid is CC(=O)NCCCS[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid?
The InChIKey is RWAYTAHQNPMGIG-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-5(10)9-3-2-4-13-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid?
(2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid has a molecular weight of 206.27 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetamidopropylsulfanyl)-2-aminoacetic acid is sourced from PubChem (CID 91021571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).