tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

C20H29N3O4 — CID 10643197

IUPACtert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-17(24)13-22-18(25)16(12-14-8-5-4-6-9-14)23-19(26)15-10-7-11-21-15/h4-6,8-9,15-16,21H,7,10-13H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyHGYGDGLZZUFBIM-JKSUJKDBSA-N
MW375.47 g/mol
LogP0.92
Rot. Bonds7

About tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (PubChem CID 10643197) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
PubChem CID10643197
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-17(24)13-22-18(25)16(12-14-8-5-4-6-9-14)23-19(26)15-10-7-11-21-15/h4-6,8-9,15-16,21H,7,10-13H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyHGYGDGLZZUFBIM-JKSUJKDBSA-N
XLogP0.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate
CID 10366250
ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide
CID 143783656
5-oxo-N-[1-oxo-3-phenyl-1-(pyrrolidine-2-carbonylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 69292399
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
[1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid
CID 10458387
(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
CID 10138602
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (CID 10643197) is tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The InChIKey is HGYGDGLZZUFBIM-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-17(24)13-22-18(25)16(12-14-8-5-4-6-9-14)23-19(26)15-10-7-11-21-15/h4-6,8-9,15-16,21H,7,10-13H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1.
What are the key properties of tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate has a molecular weight of 375.47 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 10643197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).