(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid

C17H30N2O5 — CID 66614397

IUPAC(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)C[C@@H]1CCN(C(=O)O)[C@@H]1C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-16(2,3)13-11(7-8-19(13)15(22)23)9-12(20)10-18-14(21)24-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)(H,22,23)/t11-,13-/m0/s1
InChIKeyPTTMRFJIMRMVOE-AAEUAGOBSA-N
MW342.44 g/mol
LogP2.88
Rot. Bonds4

About (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid

(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid (PubChem CID 66614397) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
PubChem CID66614397
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)C[C@@H]1CCN(C(=O)O)[C@@H]1C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-16(2,3)13-11(7-8-19(13)15(22)23)9-12(20)10-18-14(21)24-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)(H,22,23)/t11-,13-/m0/s1
InChIKeyPTTMRFJIMRMVOE-AAEUAGOBSA-N
XLogP2.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 86616786
tert-butyl N-[3-(3,3-dimethylcyclobutyl)-2-oxopropyl]carbamate
CID 165470962
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
CID 59926752
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
CID 176886938
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid (CID 66614397) is (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)C[C@@H]1CCN(C(=O)O)[C@@H]1C(C)(C)C.
What is the InChIKey of (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PTTMRFJIMRMVOE-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-16(2,3)13-11(7-8-19(13)15(22)23)9-12(20)10-18-14(21)24-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)(H,22,23)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66614397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).