tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

C21H32N6O4 — CID 172569198

IUPACtert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C21H32N6O4/c1-13(2)11-16(18-24-26-27-25-18)22-19(29)17(28)15(12-14-9-7-6-8-10-14)23-20(30)31-21(3,4)5/h6-10,13,15-17,28H,11-12H2,1-5H3,(H,22,29)(H,23,30)(H,24,25,26,27)/t15-,16+,17+/m1/s1
InChIKeyLJCQSQDUHFHUSE-IKGGRYGDSA-N
MW432.53 g/mol
LogP1.90
Rot. Bonds9

About tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 172569198) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID172569198
Molecular FormulaC21H32N6O4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Nametert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C21H32N6O4/c1-13(2)11-16(18-24-26-27-25-18)22-19(29)17(28)15(12-14-9-7-6-8-10-14)23-20(30)31-21(3,4)5/h6-10,13,15-17,28H,11-12H2,1-5H3,(H,22,29)(H,23,30)(H,24,25,26,27)/t15-,16+,17+/m1/s1
InChIKeyLJCQSQDUHFHUSE-IKGGRYGDSA-N
XLogP1.90
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-1-(2H-tetrazol-5-yl)propyl] acetate
CID 155764886
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 158265138
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 135255285
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 172569198) is tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is LJCQSQDUHFHUSE-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H32N6O4/c1-13(2)11-16(18-24-26-27-25-18)22-19(29)17(28)15(12-14-9-7-6-8-10-14)23-20(30)31-21(3,4)5/h6-10,13,15-17,28H,11-12H2,1-5H3,(H,22,29)(H,23,30)(H,24,25,26,27)/t15-,16+,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 432.53 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 172569198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).