(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride

C14H28ClNO7 — CID 172690436

IUPAC(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)OC(C)(C)C.Cl.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H18O3.C5H9NO4.ClH/c1-8(2,3)11-7(10)12-9(4,5)6;6-3(5(9)10)1-2-4(7)8;/h1-6H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H/t;3-;/m.0./s1
InChIKeyBPIGMISXGQUOOU-RJXKWAGSSA-N
MW357.83 g/mol
LogP2.42
Rot. Bonds4

About (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride

(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride (PubChem CID 172690436) has the molecular formula C14H28ClNO7 and a molecular weight of 357.83 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride
PubChem CID172690436
Molecular FormulaC14H28ClNO7
Molecular Weight357.83 g/mol
Exact Mass357.16
IUPAC Name(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)OC(C)(C)C.Cl.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H18O3.C5H9NO4.ClH/c1-8(2,3)11-7(10)12-9(4,5)6;6-3(5(9)10)1-2-4(7)8;/h1-6H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H/t;3-;/m.0./s1
InChIKeyBPIGMISXGQUOOU-RJXKWAGSSA-N
XLogP2.42
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

magnesium;(2S)-2-aminopentanedioic acid;hydride;hydrochloride
CID 173441751
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924
sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244
potassium;2-aminopentanedioic acid;hydride
CID 173070457
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
CID 57090441
sodium;(2R)-2-aminopentanedioic acid;hydride;hydrate
CID 173032516
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride?
The IUPAC name of (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride (CID 172690436) is (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride?
The canonical SMILES for (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride is CC(C)(C)OC(=O)OC(C)(C)C.Cl.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride?
The InChIKey is BPIGMISXGQUOOU-RJXKWAGSSA-N. The full InChI is InChI=1S/C9H18O3.C5H9NO4.ClH/c1-8(2,3)11-7(10)12-9(4,5)6;6-3(5(9)10)1-2-4(7)8;/h1-6H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H/t;3-;/m.0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride?
(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride has a molecular weight of 357.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride is sourced from PubChem (CID 172690436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).