(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C19H33NO8 — CID 10621191

IUPAC(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO8/c1-17(2,3)26-14(23)12(10-11-13(21)22)20(15(24)27-18(4,5)6)16(25)28-19(7,8)9/h12H,10-11H2,1-9H3,(H,21,22)/t12-/m0/s1
InChIKeyPMWDEWNEFUNWTF-LBPRGKRZSA-N
MW403.47 g/mol
LogP3.73
Rot. Bonds5

About (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 10621191) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID10621191
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Name(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO8/c1-17(2,3)26-14(23)12(10-11-13(21)22)20(15(24)27-18(4,5)6)16(25)28-19(7,8)9/h12H,10-11H2,1-9H3,(H,21,22)/t12-/m0/s1
InChIKeyPMWDEWNEFUNWTF-LBPRGKRZSA-N
XLogP3.73
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
(2R)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165800140
(2S)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165817315
(4R)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 171689522
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
CID 16082285
N,N-bis[2-[bis [2-(1,1-dimethylethoxy)-2-oxoethyl]amino]ethyl]-l-glutamic acid 1-(1,1-dimethylethyl) ester
CID 54314119
t-Butyloxycarbonyl (boc)-glutamic acid
CID 87547785
N-butyloxycarbonyl(boc)-l-glutamic acid
CID 129722281
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
CID 12003935
dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 10937649
3-[3-(Tert-butoxycarbonyl)-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 11139806

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 10621191) is (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is PMWDEWNEFUNWTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H33NO8/c1-17(2,3)26-14(23)12(10-11-13(21)22)20(15(24)27-18(4,5)6)16(25)28-19(7,8)9/h12H,10-11H2,1-9H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 403.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 10621191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).