5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid

C20H37N3O8 — CID 21091710

IUPAC5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCC(CCC(N)CN(CC(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H37N3O8/c1-19(2,3)30-17(28)22-10-9-13(16(26)27)7-8-14(21)11-23(12-15(24)25)18(29)31-20(4,5)6/h13-14H,7-12,21H2,1-6H3,(H,22,28)(H,24,25)(H,26,27)
InChIKeyXSFQBQGQTRIHKW-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.03
Rot. Bonds11

About 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid

5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid (PubChem CID 21091710) has the molecular formula C20H37N3O8 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid.

Molecular Properties

Compound Name5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid
PubChem CID21091710
Molecular FormulaC20H37N3O8
Molecular Weight447.53 g/mol
Exact Mass447.26
IUPAC Name5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCC(CCC(N)CN(CC(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H37N3O8/c1-19(2,3)30-17(28)22-10-9-13(16(26)27)7-8-14(21)11-23(12-15(24)25)18(29)31-20(4,5)6/h13-14H,7-12,21H2,1-6H3,(H,22,28)(H,24,25)(H,26,27)
InChIKeyXSFQBQGQTRIHKW-UHFFFAOYSA-N
XLogP2.03
TPSA168.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid with MolForge

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxopentanoic acid
CID 88792495
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
CID 124523787
tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate
CID 87552079
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid
CID 54534542
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
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
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid?
The IUPAC name of 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid (CID 21091710) is 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid.
What is the SMILES notation for 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid?
The canonical SMILES for 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid is CC(C)(C)OC(=O)NCCC(CCC(N)CN(CC(=O)O)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid?
The InChIKey is XSFQBQGQTRIHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O8/c1-19(2,3)30-17(28)22-10-9-13(16(26)27)7-8-14(21)11-23(12-15(24)25)18(29)31-20(4,5)6/h13-14H,7-12,21H2,1-6H3,(H,22,28)(H,24,25)(H,26,27).
What are the key properties of 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid?
5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid has a molecular weight of 447.53 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hexanoic acid is sourced from PubChem (CID 21091710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).