(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C22H42N4O7 — CID 175275517

IUPAC(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCCC(=O)N[C@](CCC[C@@H](N)NC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H42N4O7/c1-8-9-10-13-16(27)25-22(17(28)29,26-19(31)33-21(5,6)7)14-11-12-15(23)24-18(30)32-20(2,3)4/h15H,8-14,23H2,1-7H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t15-,22+/m0/s1
InChIKeyQYWZTIMOKYTHRO-OYHNWAKOSA-N
MW474.60 g/mol
LogP2.97
Rot. Bonds12

About (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175275517) has the molecular formula C22H42N4O7 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID175275517
Molecular FormulaC22H42N4O7
Molecular Weight474.60 g/mol
Exact Mass474.31
IUPAC Name(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCCC(=O)N[C@](CCC[C@@H](N)NC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H42N4O7/c1-8-9-10-13-16(27)25-22(17(28)29,26-19(31)33-21(5,6)7)14-11-12-15(23)24-18(30)32-20(2,3)4/h15H,8-14,23H2,1-7H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t15-,22+/m0/s1
InChIKeyQYWZTIMOKYTHRO-OYHNWAKOSA-N
XLogP2.97
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175821789
tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
CID 11338535
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175275517) is (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCCC(=O)N[C@](CCC[C@@H](N)NC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is QYWZTIMOKYTHRO-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H42N4O7/c1-8-9-10-13-16(27)25-22(17(28)29,26-19(31)33-21(5,6)7)14-11-12-15(23)24-18(30)32-20(2,3)4/h15H,8-14,23H2,1-7H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t15-,22+/m0/s1.
What are the key properties of (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 474.60 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175275517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).