2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid

C21H32N2O6 — CID 71314147

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid
SMILES[2H]c1c([2H])c([2H])c(C[C@@H](CN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(26)22-16(12-15-10-8-7-9-11-15)13-23(14-17(24)25)19(27)29-21(4,5)6/h7-11,16H,12-14H2,1-6H3,(H,22,26)(H,24,25)/t16-/m0/s1/i7D,8D,9D,10D,11D
InChIKeyBGBLTXIOYFGHND-CEVFZTSHSA-N
MW413.53 g/mol
LogP3.44
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid (PubChem CID 71314147) has the molecular formula C21H32N2O6 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid
PubChem CID71314147
Molecular FormulaC21H32N2O6
Molecular Weight413.53 g/mol
Exact Mass413.26
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid
SMILES[2H]c1c([2H])c([2H])c(C[C@@H](CN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(26)22-16(12-15-10-8-7-9-11-15)13-23(14-17(24)25)19(27)29-21(4,5)6/h7-11,16H,12-14H2,1-6H3,(H,22,26)(H,24,25)/t16-/m0/s1/i7D,8D,9D,10D,11D
InChIKeyBGBLTXIOYFGHND-CEVFZTSHSA-N
XLogP3.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
CID 124523787
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438942
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438786
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 58903990
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
CID 122601057
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid
CID 21091710
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid (CID 71314147) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid is [2H]c1c([2H])c([2H])c(C[C@@H](CN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c([2H])c1[2H].
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid?
The InChIKey is BGBLTXIOYFGHND-CEVFZTSHSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-20(2,3)28-18(26)22-16(12-15-10-8-7-9-11-15)13-23(14-17(24)25)19(27)29-21(4,5)6/h7-11,16H,12-14H2,1-6H3,(H,22,26)(H,24,25)/t16-/m0/s1/i7D,8D,9D,10D,11D.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid has a molecular weight of 413.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 71314147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).