(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

C22H44N2O9 — CID 87795968

IUPAC(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.O
InChIInChI=1S/2C11H21NO4.H2O/c2*1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;/h2*7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t7-,8+;;/m1../s1
InChIKeyNYGJSARLXBZKTA-YUZCMTBUSA-N
MW480.60 g/mol
LogP3.20
Rot. Bonds8

About (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (PubChem CID 87795968) has the molecular formula C22H44N2O9 and a molecular weight of 480.60 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
PubChem CID87795968
Molecular FormulaC22H44N2O9
Molecular Weight480.60 g/mol
Exact Mass480.30
IUPAC Name(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.O
InChIInChI=1S/2C11H21NO4.H2O/c2*1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;/h2*7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t7-,8+;;/m1../s1
InChIKeyNYGJSARLXBZKTA-YUZCMTBUSA-N
XLogP3.20
TPSA182.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoic acid
CID 19078227
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid
CID 141027506
(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
CID 10467548
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
CID 59816523
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The IUPAC name of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (CID 87795968) is (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.
What is the SMILES notation for (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The canonical SMILES for (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.O.
What is the InChIKey of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The InChIKey is NYGJSARLXBZKTA-YUZCMTBUSA-N. The full InChI is InChI=1S/2C11H21NO4.H2O/c2*1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;/h2*7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t7-,8+;;/m1../s1.
What are the key properties of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate has a molecular weight of 480.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is sourced from PubChem (CID 87795968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).