S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate

C28H31N3O3S — CID 59620966

IUPACS-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate
SMILESCC(C)[C@H](NC[C@@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-20(2)25(27(33)30-23-16-10-5-11-17-23)29-18-24(31-26(32)21-12-6-3-7-13-21)19-35-28(34)22-14-8-4-9-15-22/h3-17,20,24-25,29H,18-19H2,1-2H3,(H,30,33)(H,31,32)/t24-,25-/m0/s1
InChIKeyQJNGUNZTULLAGM-DQEYMECFSA-N
MW489.64 g/mol
LogP4.61
Rot. Bonds11

About S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate

S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate (PubChem CID 59620966) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate
PubChem CID59620966
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameS-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate
SMILESCC(C)[C@H](NC[C@@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-20(2)25(27(33)30-23-16-10-5-11-17-23)29-18-24(31-26(32)21-12-6-3-7-13-21)19-35-28(34)22-14-8-4-9-15-22/h3-17,20,24-25,29H,18-19H2,1-2H3,(H,30,33)(H,31,32)/t24-,25-/m0/s1
InChIKeyQJNGUNZTULLAGM-DQEYMECFSA-N
XLogP4.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 8024166
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 54198703
N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]benzamide
CID 39953572
[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
CID 2117468
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
N-[1-[3-(diethylaminomethyl)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55602409
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate?
The IUPAC name of S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate (CID 59620966) is S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate.
What is the SMILES notation for S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate?
The canonical SMILES for S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate is CC(C)[C@H](NC[C@@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate?
The InChIKey is QJNGUNZTULLAGM-DQEYMECFSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20(2)25(27(33)30-23-16-10-5-11-17-23)29-18-24(31-26(32)21-12-6-3-7-13-21)19-35-28(34)22-14-8-4-9-15-22/h3-17,20,24-25,29H,18-19H2,1-2H3,(H,30,33)(H,31,32)/t24-,25-/m0/s1.
What are the key properties of S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate?
S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate has a molecular weight of 489.64 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate is sourced from PubChem (CID 59620966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).