(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid

C21H31N3O4S — CID 87389998

IUPAC(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=S)NC[C@@]1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C21H31N3O4S/c1-20(2,3)21(11-8-12-24(21)19(26)27)14-22-18(29)23-16(13-17(25)28-4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,26,27)(H2,22,23,29)/t16-,21+/m0/s1
InChIKeyOGIGSOURJMOKDS-HRAATJIYSA-N
MW421.56 g/mol
LogP3.31
Rot. Bonds6

About (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 87389998) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID87389998
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=S)NC[C@@]1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C21H31N3O4S/c1-20(2,3)21(11-8-12-24(21)19(26)27)14-22-18(29)23-16(13-17(25)28-4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,26,27)(H2,22,23,29)/t16-,21+/m0/s1
InChIKeyOGIGSOURJMOKDS-HRAATJIYSA-N
XLogP3.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
CID 87390404
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 63219023
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 51558011
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl (3S)-3-[(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl)amino]-3-phenylpropanoate
CID 97008528
2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid (CID 87389998) is (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid is COC(=O)C[C@H](NC(=S)NC[C@@]1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OGIGSOURJMOKDS-HRAATJIYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-20(2,3)21(11-8-12-24(21)19(26)27)14-22-18(29)23-16(13-17(25)28-4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,26,27)(H2,22,23,29)/t16-,21+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 421.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).