(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid

C22H34N2O6 — CID 14840639

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
SMILESCC(C)N(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O6/c1-16(2)24(21(28)29-15-17-11-7-6-8-12-17)14-10-9-13-18(19(25)26)23-20(27)30-22(3,4)5/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeySCMKUYJJYHUAJP-GOSISDBHSA-N
MW422.52 g/mol
LogP4.18
Rot. Bonds10

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid (PubChem CID 14840639) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
PubChem CID14840639
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
SMILESCC(C)N(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O6/c1-16(2)24(21(28)29-15-17-11-7-6-8-12-17)14-10-9-13-18(19(25)26)23-20(27)30-22(3,4)5/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeySCMKUYJJYHUAJP-GOSISDBHSA-N
XLogP4.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
(2S)-4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 161141671
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 170334370
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
CID 70452406
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid (CID 14840639) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid is CC(C)N(CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid?
The InChIKey is SCMKUYJJYHUAJP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-16(2)24(21(28)29-15-17-11-7-6-8-12-17)14-10-9-13-18(19(25)26)23-20(27)30-22(3,4)5/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H,23,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid has a molecular weight of 422.52 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid is sourced from PubChem (CID 14840639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).