(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide

C19H28ClN3O3 — CID 67722455

IUPAC(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H28ClN3O3/c1-19(2,3)22-17(25)15-10-13(20)11-23(15)18(26)16(24)14(21)9-12-7-5-4-6-8-12/h4-8,13-16,24H,9-11,21H2,1-3H3,(H,22,25)/t13?,14-,15-,16-/m0/s1
InChIKeyNBUNCIFBILFSKE-JFKGFPBSSA-N
MW381.90 g/mol
LogP1.04
Rot. Bonds5

About (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide

(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide (PubChem CID 67722455) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
PubChem CID67722455
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H28ClN3O3/c1-19(2,3)22-17(25)15-10-13(20)11-23(15)18(26)16(24)14(21)9-12-7-5-4-6-8-12/h4-8,13-16,24H,9-11,21H2,1-3H3,(H,22,25)/t13?,14-,15-,16-/m0/s1
InChIKeyNBUNCIFBILFSKE-JFKGFPBSSA-N
XLogP1.04
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70082605
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 10073102
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 5328739
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
CID 10507564
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 10813611
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide (CID 67722455) is (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide?
The InChIKey is NBUNCIFBILFSKE-JFKGFPBSSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-19(2,3)22-17(25)15-10-13(20)11-23(15)18(26)16(24)14(21)9-12-7-5-4-6-8-12/h4-8,13-16,24H,9-11,21H2,1-3H3,(H,22,25)/t13?,14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide?
(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide has a molecular weight of 381.90 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide is sourced from PubChem (CID 67722455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).