(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid

C17H20N2O9S2 — CID 57099376

IUPAC(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)N(C(C)=O)C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H20N2O9S2/c1-10(20)18-13(16(23)24)8-29-17(25)14(9-30(26,27)28)19(11(2)21)15(22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,23,24)(H,26,27,28)/t13-,14-/m0/s1
InChIKeyQKNOWJYYAGQPHP-KBPBESRZSA-N
MW460.49 g/mol
LogP-0.22
Rot. Bonds9

About (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid (PubChem CID 57099376) has the molecular formula C17H20N2O9S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid
PubChem CID57099376
Molecular FormulaC17H20N2O9S2
Molecular Weight460.49 g/mol
Exact Mass460.06
IUPAC Name(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)N(C(C)=O)C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H20N2O9S2/c1-10(20)18-13(16(23)24)8-29-17(25)14(9-30(26,27)28)19(11(2)21)15(22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,23,24)(H,26,27,28)/t13-,14-/m0/s1
InChIKeyQKNOWJYYAGQPHP-KBPBESRZSA-N
XLogP-0.22
TPSA175.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
CID 88771284
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid (CID 57099376) is (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)N(C(C)=O)C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid?
The InChIKey is QKNOWJYYAGQPHP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N2O9S2/c1-10(20)18-13(16(23)24)8-29-17(25)14(9-30(26,27)28)19(11(2)21)15(22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,23,24)(H,26,27,28)/t13-,14-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid has a molecular weight of 460.49 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 57099376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).