(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid

C8H15N3O4S — CID 87085720

IUPAC(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)NN(C)[C@](CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15)/t8-/m0/s1
InChIKeyFXTWMDCSSZCNBJ-QMMMGPOBSA-N
MW249.29 g/mol
LogP-1.18
Rot. Bonds5

About (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid

(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87085720) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
PubChem CID87085720
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)NN(C)[C@](CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15)/t8-/m0/s1
InChIKeyFXTWMDCSSZCNBJ-QMMMGPOBSA-N
XLogP-1.18
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
CID 87295247
2-acetamido-2-hydroxypropanedioic acid
CID 45122281
2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid
CID 123799566
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide
CID 144644088
(2R)-2-[carboxy(methyl)amino]-2-methyl-3-sulfanylpropanoic acid
CID 87532574
N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide;ethane
CID 145224107
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 14891773
2,2-diacetamidopentanedioic acid
CID 53422761
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid (CID 87085720) is (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid is CC(=O)NN(C)[C@](CS)(NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is FXTWMDCSSZCNBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87085720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).